Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H O
POSCAR found : 4 types and 21 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
creating 32 CUFFT plans with grid size 98 x 98 x 150...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.516040061623E+03 0.51604E+03 -0.88202E+03 240 0.402E+02
DAV: 2 0.204553025181E+03 -0.31149E+03 -0.28873E+03 360 0.807E+01
DAV: 3 -0.407057396854E+02 -0.24526E+03 -0.23488E+03 328 0.803E+01
DAV: 4 -0.952021602625E+02 -0.54496E+02 -0.52625E+02 284 0.511E+01
DAV: 5 -0.968880635292E+02 -0.16859E+01 -0.16784E+01 304 0.110E+01 0.318E+01
DAV: 6 -0.382971470869E+02 0.58591E+02 -0.14314E+02 232 0.361E+01 0.151E+01
DAV: 7 -0.694321766902E+02 -0.31135E+02 -0.38961E+01 280 0.179E+01 0.104E+01
DAV: 8 -0.758767521068E+02 -0.64446E+01 -0.48214E+00 296 0.810E+00 0.649E+00
DAV: 9 -0.901383031798E+02 -0.14262E+02 -0.64132E+00 264 0.787E+00 0.429E+00
DAV: 10 -0.945372387076E+02 -0.43989E+01 -0.19405E+00 304 0.421E+00 0.317E+00
DAV: 11 -0.979636999606E+02 -0.34265E+01 -0.97298E-01 248 0.318E+00 0.268E+00
DAV: 12 -0.999554910848E+02 -0.19918E+01 -0.65212E-01 240 0.220E+00 0.304E+00
DAV: 13 -0.990016815684E+02 0.95381E+00 -0.18478E-01 220 0.139E+00 0.285E+00
DAV: 14 -0.990059601513E+02 -0.42786E-02 -0.53305E-01 280 0.226E+00 0.260E+00
DAV: 15 -0.995774945104E+02 -0.57153E+00 -0.14525E+00 208 0.403E+00 0.391E+00
DAV: 16 -0.998614959254E+02 -0.28400E+00 -0.84866E-02 304 0.110E+00 0.373E+00
DAV: 17 -0.100176939360E+03 -0.31544E+00 -0.96821E-02 256 0.906E-01 0.418E+00
DAV: 18 -0.100507136629E+03 -0.33020E+00 -0.33418E-02 272 0.683E-01 0.394E+00
DAV: 19 -0.103951633095E+03 -0.34445E+01 -0.17577E+00 248 0.380E+00 0.292E+00
DAV: 20 -0.105284054900E+03 -0.13324E+01 -0.56136E-01 248 0.230E+00 0.298E+00
DAV: 21 -0.106237572858E+03 -0.95352E+00 -0.87159E-01 224 0.236E+00 0.363E+00
DAV: 22 -0.106727774236E+03 -0.49020E+00 -0.17048E-01 272 0.121E+00 0.396E+00
DAV: 23 -0.107064105958E+03 -0.33633E+00 -0.36897E-01 232 0.160E+00 0.368E+00
DAV: 24 -0.106811420846E+03 0.25269E+00 -0.59817E-02 240 0.822E-01 0.424E+00
DAV: 25 -0.106753907732E+03 0.57513E-01 -0.50521E-03 320 0.232E-01 0.406E+00
DAV: 26 -0.107077874023E+03 -0.32397E+00 -0.92689E-02 216 0.108E+00 0.292E+00
DAV: 27 -0.107790193526E+03 -0.71232E+00 -0.24853E-01 216 0.153E+00 0.234E+00
DAV: 28 -0.107965021333E+03 -0.17483E+00 -0.70356E-02 304 0.849E-01 0.238E+00
DAV: 29 -0.108151381532E+03 -0.18636E+00 -0.55702E-02 272 0.656E-01 0.220E+00
DAV: 30 -0.108609543746E+03 -0.45816E+00 -0.31451E-01 264 0.146E+00 0.102E+00
DAV: 31 -0.108825254916E+03 -0.21571E+00 -0.24453E-02 256 0.542E-01 0.140E+00
DAV: 32 -0.108907345635E+03 -0.82091E-01 -0.13256E-02 240 0.308E-01 0.129E+00
DAV: 33 -0.109000223571E+03 -0.92878E-01 -0.25799E-02 240 0.439E-01 0.112E+00
DAV: 34 -0.109031225222E+03 -0.31002E-01 -0.15581E-02 312 0.402E-01 0.684E-01
DAV: 35 -0.109079090738E+03 -0.47866E-01 -0.11106E-02 236 0.288E-01 0.329E-01
DAV: 36 -0.109163670825E+03 -0.84580E-01 -0.33048E-03 240 0.175E-01 0.180E-01
DAV: 37 -0.109206523523E+03 -0.42853E-01 -0.32148E-03 256 0.144E-01 0.135E-01
DAV: 38 -0.109218481695E+03 -0.11958E-01 -0.15394E-03 268 0.101E-01 0.153E-01
DAV: 39 -0.109218901669E+03 -0.41997E-03 -0.22880E-03 260 0.153E-01 0.219E-01
DAV: 40 -0.109219488515E+03 -0.58685E-03 -0.13136E-03 236 0.893E-02 0.954E-02
DAV: 41 -0.109224372345E+03 -0.48838E-02 -0.74053E-04 240 0.881E-02 0.352E-02
DAV: 42 -0.109231111819E+03 -0.67395E-02 -0.20972E-04 232 0.498E-02 0.795E-02
DAV: 43 -0.109238351918E+03 -0.72401E-02 -0.65458E-05 228 0.244E-02 0.705E-02
DAV: 44 -0.109243592628E+03 -0.52407E-02 -0.54558E-05 208 0.242E-02 0.437E-02
DAV: 45 -0.109248813711E+03 -0.52211E-02 -0.46847E-05 188 0.182E-02 0.294E-02
DAV: 46 -0.109252666455E+03 -0.38527E-02 -0.29931E-05 212 0.160E-02 0.186E-02
DAV: 47 -0.109254120407E+03 -0.14540E-02 -0.93284E-06 192 0.991E-03 0.980E-03
DAV: 48 -0.109254772390E+03 -0.65198E-03 -0.71664E-06 224 0.933E-03 0.387E-03
DAV: 49 -0.109255273109E+03 -0.50072E-03 -0.86495E-06 196 0.100E-02 0.945E-03
DAV: 50 -0.109255451149E+03 -0.17804E-03 -0.19096E-06 216 0.494E-03 0.849E-03
DAV: 51 -0.109255542243E+03 -0.91094E-04 -0.16022E-06 180 0.418E-03 0.365E-03
DAV: 52 -0.109255622891E+03 -0.80648E-04 -0.92541E-07 184 0.315E-03 0.146E-03
DAV: 53 -0.109255667974E+03 -0.45083E-04 -0.28436E-07 224 0.167E-03 0.192E-03
DAV: 54 -0.109255689695E+03 -0.21720E-04 -0.17276E-07 216 0.112E-03 0.164E-03
DAV: 55 -0.109255700837E+03 -0.11142E-04 -0.19208E-07 224 0.132E-03 0.123E-03
DAV: 56 -0.109255706486E+03 -0.56486E-05 -0.85388E-08 196 0.912E-04
1 F= -.10925571E+03 E0= -.10926182E+03 d E =-.109256E+03 mag= -0.0688
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.596E+01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.596E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.104493569076E+03 0.47621E+01 -0.64669E+02 208 0.999E+01 0.131E+01
DAV: 2 -0.105695766704E+03 -0.12022E+01 -0.24829E+01 272 0.191E+01 0.563E+00
DAV: 3 -0.105241664561E+03 0.45410E+00 -0.21518E+00 304 0.543E+00 0.286E+00
DAV: 4 -0.105174738127E+03 0.66926E-01 -0.36635E-01 256 0.240E+00 0.127E+00
DAV: 5 -0.105165974039E+03 0.87641E-02 -0.50260E-02 256 0.108E+00 0.556E-01
DAV: 6 -0.105167230721E+03 -0.12567E-02 -0.28258E-02 240 0.686E-01 0.255E-01
DAV: 7 -0.105168627221E+03 -0.13965E-02 -0.31805E-03 264 0.210E-01 0.142E-01
DAV: 8 -0.105171524312E+03 -0.28971E-02 -0.46960E-03 220 0.220E-01 0.871E-02
DAV: 9 -0.105173332377E+03 -0.18081E-02 -0.11303E-03 280 0.133E-01 0.600E-02
DAV: 10 -0.105175856169E+03 -0.25238E-02 -0.13938E-03 220 0.148E-01 0.394E-02
DAV: 11 -0.105178212091E+03 -0.23559E-02 -0.72542E-04 240 0.827E-02 0.320E-02
DAV: 12 -0.105180513138E+03 -0.23010E-02 -0.63583E-04 224 0.651E-02 0.160E-02
DAV: 13 -0.105182269655E+03 -0.17565E-02 -0.36667E-04 236 0.476E-02 0.115E-02
DAV: 14 -0.105183226322E+03 -0.95667E-03 -0.10222E-04 272 0.266E-02 0.788E-03
DAV: 15 -0.105184062775E+03 -0.83645E-03 -0.48821E-05 212 0.163E-02 0.546E-03
DAV: 16 -0.105184779338E+03 -0.71656E-03 -0.40455E-05 220 0.132E-02 0.448E-03
DAV: 17 -0.105185021744E+03 -0.24241E-03 -0.48137E-06 232 0.596E-03 0.326E-03
DAV: 18 -0.105185412910E+03 -0.39117E-03 -0.98776E-06 184 0.817E-03 0.234E-03
DAV: 19 -0.105185601898E+03 -0.18899E-03 -0.29857E-06 208 0.430E-03 0.212E-03
DAV: 20 -0.105185833289E+03 -0.23139E-03 -0.23835E-06 184 0.419E-03 0.111E-03
DAV: 21 -0.105186037257E+03 -0.20397E-03 -0.16921E-06 200 0.364E-03 0.868E-04
DAV: 22 -0.105186151260E+03 -0.11400E-03 -0.57385E-07 216 0.238E-03 0.709E-04
DAV: 23 -0.105186320374E+03 -0.16911E-03 -0.87318E-07 184 0.298E-03 0.433E-04
DAV: 24 -0.105186401075E+03 -0.80701E-04 -0.39361E-07 224 0.211E-03 0.369E-04
DAV: 25 -0.105186449850E+03 -0.48775E-04 -0.15585E-07 208 0.136E-03 0.225E-04
DAV: 26 -0.105186504559E+03 -0.54708E-04 -0.19505E-07 204 0.152E-03 0.232E-04
DAV: 27 -0.105186517357E+03 -0.12798E-04 -0.51686E-08 240 0.708E-04 0.142E-04
DAV: 28 -0.105186527742E+03 -0.10386E-04 -0.34974E-08 224 0.640E-04 0.135E-04
DAV: 29 -0.105186534519E+03 -0.67767E-05 -0.15555E-08 196 0.391E-04
2 F= -.10518653E+03 E0= -.10519040E+03 d E =0.406917E+01 mag= -0.0002
trial-energy change: 4.069172 1 .order 7.825406 -5.959269 21.610082
step: 0.4146(harm= 0.2162) dis= 0.09804 next Energy= -110.758551 (dE=-0.150E+01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.110637443717E+03 -0.54509E+01 -0.24064E+02 208 0.635E+01 0.627E+00
DAV: 2 -0.110793151984E+03 -0.15571E+00 -0.93290E+00 280 0.107E+01 0.380E+00
DAV: 3 -0.110640392900E+03 0.15276E+00 -0.66764E-01 288 0.294E+00 0.287E+00
DAV: 4 -0.110608768149E+03 0.31625E-01 -0.11077E-01 248 0.129E+00 0.160E+00
DAV: 5 -0.110592170522E+03 0.16598E-01 -0.73984E-02 248 0.120E+00 0.298E-01
DAV: 6 -0.110593668192E+03 -0.14977E-02 -0.24970E-02 288 0.582E-01 0.205E-01
DAV: 7 -0.110594070591E+03 -0.40240E-03 -0.25454E-03 240 0.188E-01 0.137E-01
DAV: 8 -0.110594665801E+03 -0.59521E-03 -0.88882E-04 216 0.127E-01 0.530E-02
DAV: 9 -0.110595523798E+03 -0.85800E-03 -0.42121E-04 232 0.869E-02 0.367E-02
DAV: 10 -0.110596233985E+03 -0.71019E-03 -0.13725E-04 248 0.511E-02 0.219E-02
DAV: 11 -0.110597062059E+03 -0.82807E-03 -0.11291E-04 224 0.441E-02 0.150E-02
DAV: 12 -0.110597990595E+03 -0.92854E-03 -0.10885E-04 192 0.437E-02 0.891E-03
DAV: 13 -0.110598628163E+03 -0.63757E-03 -0.96070E-05 240 0.331E-02 0.603E-03
DAV: 14 -0.110598942594E+03 -0.31443E-03 -0.22068E-05 272 0.143E-02 0.411E-03
DAV: 15 -0.110599140868E+03 -0.19827E-03 -0.66553E-06 176 0.709E-03 0.241E-03
DAV: 16 -0.110599304115E+03 -0.16325E-03 -0.95649E-06 216 0.598E-03 0.171E-03
DAV: 17 -0.110599370411E+03 -0.66296E-04 -0.17728E-06 208 0.303E-03 0.123E-03
DAV: 18 -0.110599422150E+03 -0.51739E-04 -0.11133E-06 184 0.243E-03 0.636E-04
DAV: 19 -0.110599451269E+03 -0.29119E-04 -0.69137E-07 208 0.193E-03 0.592E-04
DAV: 20 -0.110599462891E+03 -0.11622E-04 -0.22356E-07 232 0.118E-03 0.392E-04
DAV: 21 -0.110599472877E+03 -0.99859E-05 -0.13853E-07 168 0.932E-04
3 F= -.11059947E+03 E0= -.11060334E+03 d E =-.134377E+01 mag= -0.0000
curvature: -0.10 expect dE=-0.560E+00 dE for cont linesearch -0.156E-02
trial: gam= 0.98031 g(F)= 0.554E+01 g(S)= 0.000E+00 ort =-0.303E+00 (trialstep = 0.493E+00)
search vector abs. value= 0.107E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111138254012E+03 -0.53879E+00 -0.18848E+02 240 0.560E+01 0.492E+00
DAV: 2 -0.111530319619E+03 -0.39207E+00 -0.56288E+00 304 0.863E+00 0.258E+00
DAV: 3 -0.111442404272E+03 0.87915E-01 -0.34100E-01 272 0.235E+00 0.137E+00
DAV: 4 -0.111420959717E+03 0.21445E-01 -0.71219E-02 288 0.119E+00 0.555E-01
DAV: 5 -0.111415986969E+03 0.49727E-02 -0.22415E-02 304 0.741E-01 0.195E-01
DAV: 6 -0.111415474933E+03 0.51204E-03 -0.64000E-03 256 0.328E-01 0.120E-01
DAV: 7 -0.111415595572E+03 -0.12064E-03 -0.11341E-03 240 0.148E-01 0.623E-02
DAV: 8 -0.111416287013E+03 -0.69144E-03 -0.64623E-04 224 0.130E-01 0.386E-02
DAV: 9 -0.111417155515E+03 -0.86850E-03 -0.46919E-04 272 0.980E-02 0.277E-02
DAV: 10 -0.111418528805E+03 -0.13733E-02 -0.23230E-04 224 0.707E-02 0.171E-02
DAV: 11 -0.111419781408E+03 -0.12526E-02 -0.20092E-04 240 0.576E-02 0.118E-02
DAV: 12 -0.111420314894E+03 -0.53349E-03 -0.69693E-05 288 0.288E-02 0.818E-03
DAV: 13 -0.111420647053E+03 -0.33216E-03 -0.97883E-06 192 0.883E-03 0.551E-03
DAV: 14 -0.111421110013E+03 -0.46296E-03 -0.35915E-05 216 0.124E-02 0.403E-03
DAV: 15 -0.111421191784E+03 -0.81771E-04 -0.17689E-06 224 0.415E-03 0.302E-03
DAV: 16 -0.111421379650E+03 -0.18787E-03 -0.80525E-06 176 0.736E-03 0.174E-03
DAV: 17 -0.111421426243E+03 -0.46594E-04 -0.16017E-06 224 0.370E-03 0.134E-03
DAV: 18 -0.111421468462E+03 -0.42219E-04 -0.11178E-06 192 0.292E-03 0.672E-04
DAV: 19 -0.111421500690E+03 -0.32227E-04 -0.65100E-07 208 0.196E-03 0.509E-04
DAV: 20 -0.111421512045E+03 -0.11355E-04 -0.21508E-07 208 0.112E-03 0.339E-04
DAV: 21 -0.111421524480E+03 -0.12435E-04 -0.18478E-07 160 0.116E-03 0.227E-04
DAV: 22 -0.111421529276E+03 -0.47958E-05 -0.77096E-08 200 0.686E-04
4 F= -.11142153E+03 E0= -.11142539E+03 d E =-.822056E+00 mag= -0.0000
trial-energy change: -0.822056 1 .order -0.813715 -2.584465 0.957035
step: 0.3611(harm= 0.3598) dis= 0.08013 next Energy= -111.549357 (dE=-0.950E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.111538057222E+03 -0.11653E+00 -0.13636E+01 208 0.152E+01 0.106E+00
DAV: 2 -0.111556960425E+03 -0.18903E-01 -0.34724E-01 264 0.213E+00 0.674E-01
DAV: 3 -0.111552230763E+03 0.47297E-02 -0.13392E-02 272 0.489E-01 0.382E-01
DAV: 4 -0.111550772093E+03 0.14587E-02 -0.82160E-03 272 0.419E-01 0.103E-01
DAV: 5 -0.111550784036E+03 -0.11944E-04 -0.24724E-03 304 0.203E-01 0.610E-02
DAV: 6 -0.111550853153E+03 -0.69117E-04 -0.29794E-04 240 0.654E-02 0.378E-02
DAV: 7 -0.111551015164E+03 -0.16201E-03 -0.98417E-05 240 0.407E-02 0.175E-02
DAV: 8 -0.111551235553E+03 -0.22039E-03 -0.61388E-05 240 0.354E-02 0.103E-02
DAV: 9 -0.111551494976E+03 -0.25942E-03 -0.51379E-05 240 0.310E-02 0.881E-03
DAV: 10 -0.111551720527E+03 -0.22555E-03 -0.26681E-05 224 0.207E-02 0.503E-03
DAV: 11 -0.111551869086E+03 -0.14856E-03 -0.12348E-05 208 0.113E-02 0.270E-03
DAV: 12 -0.111551999118E+03 -0.13003E-03 -0.83049E-06 184 0.763E-03 0.158E-03
DAV: 13 -0.111552067956E+03 -0.68838E-04 -0.49314E-06 240 0.534E-03 0.119E-03
DAV: 14 -0.111552105910E+03 -0.37953E-04 -0.19025E-06 192 0.410E-03 0.775E-04
DAV: 15 -0.111552134726E+03 -0.28816E-04 -0.15951E-06 224 0.311E-03 0.522E-04
DAV: 16 -0.111552147783E+03 -0.13057E-04 -0.65873E-07 224 0.213E-03 0.310E-04
DAV: 17 -0.111552157344E+03 -0.95615E-05 -0.32650E-07 208 0.144E-03
5 F= -.11155216E+03 E0= -.11155602E+03 d E =-.952684E+00 mag= -0.0000
curvature: -0.37 expect dE=-0.126E+01 dE for cont linesearch -0.273E-04
trial: gam= 0.42849 g(F)= 0.344E+01 g(S)= 0.000E+00 ort =-0.282E-01 (trialstep = 0.467E+00)
search vector abs. value= 0.537E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112354344684E+03 -0.80220E+00 -0.74858E+01 240 0.348E+01 0.274E+00
DAV: 2 -0.112508833980E+03 -0.15449E+00 -0.22630E+00 272 0.541E+00 0.158E+00
DAV: 3 -0.112484687888E+03 0.24146E-01 -0.64265E-02 320 0.117E+00 0.101E+00
DAV: 4 -0.112476613322E+03 0.80746E-02 -0.66213E-02 240 0.116E+00 0.282E-01
DAV: 5 -0.112476480395E+03 0.13293E-03 -0.17820E-02 288 0.590E-01 0.161E-01
DAV: 6 -0.112476598248E+03 -0.11785E-03 -0.37357E-03 224 0.227E-01 0.994E-02
DAV: 7 -0.112476787164E+03 -0.18892E-03 -0.88456E-04 272 0.141E-01 0.518E-02
DAV: 8 -0.112477363095E+03 -0.57593E-03 -0.34859E-04 224 0.879E-02 0.300E-02
DAV: 9 -0.112477785222E+03 -0.42213E-03 -0.15671E-04 288 0.592E-02 0.170E-02
DAV: 10 -0.112478467337E+03 -0.68211E-03 -0.87492E-05 208 0.482E-02 0.120E-02
DAV: 11 -0.112479161606E+03 -0.69427E-03 -0.10559E-04 216 0.452E-02 0.902E-03
DAV: 12 -0.112479561479E+03 -0.39987E-03 -0.65747E-05 272 0.275E-02 0.452E-03
DAV: 13 -0.112479762807E+03 -0.20133E-03 -0.91796E-06 208 0.919E-03 0.302E-03
DAV: 14 -0.112479901287E+03 -0.13848E-03 -0.61098E-06 192 0.637E-03 0.190E-03
DAV: 15 -0.112479978883E+03 -0.77597E-04 -0.43215E-06 192 0.546E-03 0.135E-03
DAV: 16 -0.112480011864E+03 -0.32981E-04 -0.15466E-06 208 0.450E-03 0.826E-04
DAV: 17 -0.112480043581E+03 -0.31716E-04 -0.10865E-06 192 0.297E-03 0.521E-04
DAV: 18 -0.112480057317E+03 -0.13736E-04 -0.45222E-07 208 0.169E-03 0.420E-04
DAV: 19 -0.112480068269E+03 -0.10952E-04 -0.22872E-07 192 0.125E-03 0.225E-04
DAV: 20 -0.112480073371E+03 -0.51022E-05 -0.10966E-07 208 0.814E-04
6 F= -.11248007E+03 E0= -.11248408E+03 d E =-.927916E+00 mag= 0.0000
trial-energy change: -0.927916 1 .order -0.905132 -1.599104 -0.211161
step: 0.5305(harm= 0.5376) dis= 0.05898 next Energy= -112.494577 (dE=-0.942E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112492764152E+03 -0.12696E-01 -0.13877E+00 240 0.476E+00 0.325E-01
DAV: 2 -0.112495321400E+03 -0.25572E-02 -0.39423E-02 232 0.731E-01 0.205E-01
DAV: 3 -0.112494917576E+03 0.40382E-03 -0.13274E-03 272 0.163E-01 0.126E-01
DAV: 4 -0.112494772726E+03 0.14485E-03 -0.11177E-03 224 0.151E-01 0.406E-02
DAV: 5 -0.112494744308E+03 0.28418E-04 -0.30319E-04 288 0.791E-02 0.223E-02
DAV: 6 -0.112494742126E+03 0.21812E-05 -0.73264E-05 224 0.325E-02
7 F= -.11249474E+03 E0= -.11249911E+03 d E =-.942585E+00 mag= -0.0000
curvature: -0.42 expect dE=-0.701E+00 dE for cont linesearch -0.175E-04
trial: gam= 0.46801 g(F)= 0.168E+01 g(S)= 0.000E+00 ort = 0.150E-01 (trialstep = 0.479E+00)
search vector abs. value= 0.287E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112543943218E+03 -0.49199E-01 -0.54829E+01 208 0.296E+01 0.203E+00
DAV: 2 -0.112630225401E+03 -0.86282E-01 -0.15366E+00 288 0.428E+00 0.129E+00
DAV: 3 -0.112606226549E+03 0.23999E-01 -0.63175E-02 272 0.967E-01 0.701E-01
DAV: 4 -0.112602679328E+03 0.35472E-02 -0.32620E-02 240 0.730E-01 0.182E-01
DAV: 5 -0.112603313303E+03 -0.63398E-03 -0.68762E-03 272 0.333E-01 0.943E-02
DAV: 6 -0.112603518167E+03 -0.20486E-03 -0.61129E-04 256 0.969E-02 0.598E-02
DAV: 7 -0.112603833010E+03 -0.31484E-03 -0.26495E-04 240 0.660E-02 0.282E-02
DAV: 8 -0.112604126653E+03 -0.29364E-03 -0.66016E-05 240 0.383E-02 0.155E-02
DAV: 9 -0.112604434022E+03 -0.30737E-03 -0.62505E-05 240 0.341E-02 0.981E-03
DAV: 10 -0.112604821914E+03 -0.38789E-03 -0.46438E-05 200 0.305E-02 0.583E-03
DAV: 11 -0.112605072182E+03 -0.25027E-03 -0.34285E-05 224 0.202E-02 0.477E-03
DAV: 12 -0.112605189601E+03 -0.11742E-03 -0.58052E-06 240 0.924E-03 0.271E-03
DAV: 13 -0.112605298847E+03 -0.10925E-03 -0.80928E-06 200 0.694E-03 0.220E-03
DAV: 14 -0.112605357550E+03 -0.58702E-04 -0.25375E-06 224 0.560E-03 0.133E-03
DAV: 15 -0.112605404938E+03 -0.47389E-04 -0.22089E-06 192 0.437E-03 0.109E-03
DAV: 16 -0.112605428778E+03 -0.23840E-04 -0.93150E-07 224 0.338E-03 0.946E-04
DAV: 17 -0.112605444827E+03 -0.16049E-04 -0.58111E-07 192 0.230E-03 0.611E-04
DAV: 18 -0.112605452760E+03 -0.79327E-05 -0.21666E-07 240 0.153E-03
8 F= -.11260545E+03 E0= -.11260934E+03 d E =-.110711E+00 mag= 0.0000
trial-energy change: -0.110711 1 .order -0.078684 -0.808708 0.651339
step: 0.2808(harm= 0.2655) dis= 0.02649 next Energy= -112.738062 (dE=-0.243E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112727221949E+03 -0.12178E+00 -0.95173E+00 216 0.124E+01 0.888E-01
DAV: 2 -0.112741729547E+03 -0.14508E-01 -0.26266E-01 272 0.176E+00 0.565E-01
DAV: 3 -0.112737965169E+03 0.37644E-02 -0.10527E-02 304 0.379E-01 0.381E-01
DAV: 4 -0.112737124837E+03 0.84033E-03 -0.36637E-03 240 0.252E-01 0.140E-01
DAV: 5 -0.112737131531E+03 -0.66938E-05 -0.13052E-03 256 0.149E-01 0.333E-02
DAV: 6 -0.112737163121E+03 -0.31590E-04 -0.18554E-04 272 0.510E-02 0.238E-02
DAV: 7 -0.112737200102E+03 -0.36980E-04 -0.31888E-05 224 0.219E-02 0.114E-02
DAV: 8 -0.112737251444E+03 -0.51343E-04 -0.70350E-06 208 0.155E-02 0.544E-03
DAV: 9 -0.112737320044E+03 -0.68599E-04 -0.10056E-05 160 0.157E-02 0.392E-03
DAV: 10 -0.112737401148E+03 -0.81104E-04 -0.64483E-06 192 0.101E-02 0.224E-03
DAV: 11 -0.112737455976E+03 -0.54828E-04 -0.37836E-06 192 0.730E-03 0.157E-03
DAV: 12 -0.112737497348E+03 -0.41372E-04 -0.29762E-06 192 0.584E-03 0.109E-03
DAV: 13 -0.112737521657E+03 -0.24308E-04 -0.15970E-06 224 0.406E-03 0.938E-04
DAV: 14 -0.112737538842E+03 -0.17186E-04 -0.96330E-07 176 0.263E-03 0.517E-04
DAV: 15 -0.112737548280E+03 -0.94380E-05 -0.45963E-07 240 0.177E-03
9 F= -.11273755E+03 E0= -.11274142E+03 d E =-.242806E+00 mag= 0.0000
curvature: -0.22 expect dE=-0.154E+00 dE for cont linesearch -0.149E-07
trial: gam= 0.38837 g(F)= 0.687E+00 g(S)= 0.000E+00 ort = 0.437E-03 (trialstep = 0.440E+00)
search vector abs. value= 0.112E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112886761230E+03 -0.14922E+00 -0.22272E+01 216 0.191E+01 0.128E+00
DAV: 2 -0.112932950367E+03 -0.46189E-01 -0.62732E-01 264 0.283E+00 0.700E-01
DAV: 3 -0.112926722898E+03 0.62275E-02 -0.18648E-02 272 0.601E-01 0.420E-01
DAV: 4 -0.112926736395E+03 -0.13497E-04 -0.11918E-02 240 0.466E-01 0.139E-01
DAV: 5 -0.112927019533E+03 -0.28314E-03 -0.26219E-03 288 0.218E-01 0.617E-02
DAV: 6 -0.112927061881E+03 -0.42349E-04 -0.25804E-04 240 0.643E-02 0.338E-02
DAV: 7 -0.112927136855E+03 -0.74974E-04 -0.58071E-05 208 0.346E-02 0.165E-02
DAV: 8 -0.112927231199E+03 -0.94344E-04 -0.20908E-05 216 0.244E-02 0.773E-03
DAV: 9 -0.112927342618E+03 -0.11142E-03 -0.15907E-05 224 0.190E-02 0.489E-03
DAV: 10 -0.112927517451E+03 -0.17483E-03 -0.15223E-05 184 0.197E-02 0.371E-03
DAV: 11 -0.112927595138E+03 -0.77687E-04 -0.89401E-06 224 0.114E-02 0.296E-03
DAV: 12 -0.112927637213E+03 -0.42075E-04 -0.25555E-06 224 0.548E-03 0.188E-03
DAV: 13 -0.112927692640E+03 -0.55427E-04 -0.29102E-06 160 0.480E-03 0.107E-03
DAV: 14 -0.112927725477E+03 -0.32837E-04 -0.20718E-06 208 0.400E-03 0.119E-03
DAV: 15 -0.112927738121E+03 -0.12644E-04 -0.83870E-07 240 0.301E-03 0.664E-04
DAV: 16 -0.112927756634E+03 -0.18514E-04 -0.77957E-07 160 0.254E-03 0.551E-04
DAV: 17 -0.112927768529E+03 -0.11895E-04 -0.46888E-07 208 0.178E-03 0.398E-04
DAV: 18 -0.112927772861E+03 -0.43320E-05 -0.18607E-07 224 0.112E-03
10 F= -.11292777E+03 E0= -.11293170E+03 d E =-.190225E+00 mag= -0.0000
trial-energy change: -0.190225 1 .order -0.190786 -0.302218 -0.079354
step: 0.5995(harm= 0.5963) dis= 0.03963 next Energy= -112.942171 (dE=-0.205E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.112936812320E+03 -0.90438E-02 -0.29467E+00 216 0.696E+00 0.457E-01
DAV: 2 -0.112942648082E+03 -0.58358E-02 -0.80417E-02 224 0.102E+00 0.247E-01
DAV: 3 -0.112941927690E+03 0.72039E-03 -0.23722E-03 272 0.212E-01 0.146E-01
DAV: 4 -0.112941993751E+03 -0.66061E-04 -0.15142E-03 240 0.167E-01 0.454E-02
DAV: 5 -0.112942019460E+03 -0.25709E-04 -0.34008E-04 288 0.782E-02 0.222E-02
DAV: 6 -0.112942023082E+03 -0.36213E-05 -0.31025E-05 240 0.222E-02
11 F= -.11294202E+03 E0= -.11294605E+03 d E =-.204475E+00 mag= -0.0000
curvature: -0.49 expect dE=-0.197E+00 dE for cont linesearch -0.126E-07
trial: gam= 0.61780 g(F)= 0.405E+00 g(S)= 0.000E+00 ort = 0.170E-03 (trialstep = 0.472E+00)
search vector abs. value= 0.833E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113065250067E+03 -0.12323E+00 -0.99358E+00 208 0.128E+01 0.895E-01
DAV: 2 -0.113082859633E+03 -0.17610E-01 -0.24252E-01 224 0.178E+00 0.510E-01
DAV: 3 -0.113080869919E+03 0.19897E-02 -0.89360E-03 272 0.433E-01 0.290E-01
DAV: 4 -0.113081177337E+03 -0.30742E-03 -0.54420E-03 232 0.304E-01 0.868E-02
DAV: 5 -0.113081242326E+03 -0.64989E-04 -0.10202E-03 288 0.147E-01 0.447E-02
DAV: 6 -0.113081280010E+03 -0.37684E-04 -0.20129E-04 240 0.516E-02 0.239E-02
DAV: 7 -0.113081313545E+03 -0.33535E-04 -0.24343E-05 224 0.239E-02 0.130E-02
DAV: 8 -0.113081364848E+03 -0.51303E-04 -0.12177E-05 176 0.138E-02 0.546E-03
DAV: 9 -0.113081400077E+03 -0.35230E-04 -0.65300E-06 208 0.119E-02 0.265E-03
DAV: 10 -0.113081442681E+03 -0.42604E-04 -0.31218E-06 176 0.706E-03 0.233E-03
DAV: 11 -0.113081478586E+03 -0.35905E-04 -0.27059E-06 208 0.510E-03 0.144E-03
DAV: 12 -0.113081500968E+03 -0.22382E-04 -0.11690E-06 224 0.338E-03 0.916E-04
DAV: 13 -0.113081525339E+03 -0.24371E-04 -0.14384E-06 176 0.303E-03 0.739E-04
DAV: 14 -0.113081533610E+03 -0.82706E-05 -0.50274E-07 224 0.205E-03
12 F= -.11308153E+03 E0= -.11308560E+03 d E =-.139511E+00 mag= -0.0000
trial-energy change: -0.139511 1 .order -0.139800 -0.191221 -0.088378
step: 0.8770(harm= 0.8770) dis= 0.06782 next Energy= -113.119797 (dE=-0.178E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113109088951E+03 -0.27564E-01 -0.73084E+00 208 0.110E+01 0.761E-01
DAV: 2 -0.113121773790E+03 -0.12685E-01 -0.17774E-01 216 0.152E+00 0.433E-01
DAV: 3 -0.113120353557E+03 0.14202E-02 -0.64232E-03 272 0.370E-01 0.247E-01
DAV: 4 -0.113120615975E+03 -0.26242E-03 -0.41420E-03 232 0.263E-01 0.755E-02
DAV: 5 -0.113120636509E+03 -0.20534E-04 -0.76259E-04 288 0.129E-01 0.382E-02
DAV: 6 -0.113120657548E+03 -0.21040E-04 -0.15479E-04 240 0.451E-02 0.202E-02
DAV: 7 -0.113120674575E+03 -0.17026E-04 -0.15999E-05 200 0.200E-02 0.112E-02
DAV: 8 -0.113120704621E+03 -0.30047E-04 -0.11501E-05 184 0.130E-02 0.509E-03
DAV: 9 -0.113120724482E+03 -0.19861E-04 -0.45270E-06 224 0.107E-02 0.209E-03
DAV: 10 -0.113120748665E+03 -0.24183E-04 -0.25571E-06 192 0.656E-03 0.218E-03
DAV: 11 -0.113120774777E+03 -0.26112E-04 -0.20444E-06 200 0.525E-03 0.141E-03
DAV: 12 -0.113120787196E+03 -0.12419E-04 -0.10429E-06 224 0.379E-03 0.102E-03
DAV: 13 -0.113120797175E+03 -0.99790E-05 -0.52284E-07 176 0.248E-03
13 F= -.11312080E+03 E0= -.11312487E+03 d E =-.178774E+00 mag= 0.0000
curvature: -0.90 expect dE=-0.429E+00 dE for cont linesearch -0.697E-04
trial: gam= 1.14198 g(F)= 0.477E+00 g(S)= 0.000E+00 ort = 0.802E-02 (trialstep = 0.291E+00)
search vector abs. value= 0.158E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113237290650E+03 -0.11650E+00 -0.57263E+00 208 0.924E+00 0.629E-01
DAV: 2 -0.113243139474E+03 -0.58488E-02 -0.10275E-01 216 0.121E+00 0.403E-01
DAV: 3 -0.113242028187E+03 0.11113E-02 -0.54206E-03 272 0.333E-01 0.211E-01
DAV: 4 -0.113242283557E+03 -0.25537E-03 -0.33148E-03 240 0.230E-01 0.679E-02
DAV: 5 -0.113242211189E+03 0.72369E-04 -0.64693E-04 288 0.121E-01 0.335E-02
DAV: 6 -0.113242201563E+03 0.96257E-05 -0.18730E-04 224 0.525E-02 0.211E-02
DAV: 7 -0.113242205742E+03 -0.41792E-05 -0.43004E-05 240 0.295E-02
14 F= -.11324221E+03 E0= -.11324619E+03 d E =-.121409E+00 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.121409 1 .order -0.121714 -0.141436 -0.101992
step: 1.1649(harm= 1.0442) dis= 0.13700 next Energy= -113.396029 (dE=-0.275E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113322303250E+03 -0.80102E-01 -0.51225E+01 208 0.276E+01 0.194E+00
DAV: 2 -0.113380924709E+03 -0.58621E-01 -0.96827E-01 240 0.372E+00 0.122E+00
DAV: 3 -0.113368810906E+03 0.12114E-01 -0.47104E-02 304 0.959E-01 0.681E-01
DAV: 4 -0.113369413554E+03 -0.60265E-03 -0.31597E-02 240 0.711E-01 0.217E-01
DAV: 5 -0.113368989067E+03 0.42449E-03 -0.59274E-03 288 0.369E-01 0.105E-01
DAV: 6 -0.113369017365E+03 -0.28298E-04 -0.19272E-03 224 0.175E-01 0.643E-02
DAV: 7 -0.113369089284E+03 -0.71919E-04 -0.44749E-04 256 0.965E-02 0.253E-02
DAV: 8 -0.113369276817E+03 -0.18753E-03 -0.82777E-05 208 0.448E-02 0.166E-02
DAV: 9 -0.113369472665E+03 -0.19585E-03 -0.45667E-05 240 0.390E-02 0.862E-03
DAV: 10 -0.113369835258E+03 -0.36259E-03 -0.51052E-05 208 0.410E-02 0.810E-03
DAV: 11 -0.113370092167E+03 -0.25691E-03 -0.32702E-05 224 0.255E-02 0.425E-03
DAV: 12 -0.113370264268E+03 -0.17210E-03 -0.11963E-05 192 0.152E-02 0.241E-03
DAV: 13 -0.113370355619E+03 -0.91351E-04 -0.70423E-06 200 0.954E-03 0.176E-03
DAV: 14 -0.113370441655E+03 -0.86036E-04 -0.49464E-06 192 0.771E-03 0.120E-03
DAV: 15 -0.113370489708E+03 -0.48053E-04 -0.30732E-06 192 0.494E-03 0.821E-04
DAV: 16 -0.113370510652E+03 -0.20944E-04 -0.10349E-06 240 0.281E-03 0.518E-04
DAV: 17 -0.113370532923E+03 -0.22271E-04 -0.78838E-07 192 0.200E-03 0.324E-04
DAV: 18 -0.113370542614E+03 -0.96914E-05 -0.35625E-07 192 0.135E-03
15 F= -.11337054E+03 E0= -.11337514E+03 d E =-.249745E+00 mag= -0.0000
curvature: -1.66 expect dE=-0.964E+00 dE for cont linesearch -0.322E-02
trial: gam= 1.38255 g(F)= 0.582E+00 g(S)= 0.000E+00 ort =-0.555E-01 (trialstep = 0.213E+00)
search vector abs. value= 0.345E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113454269481E+03 -0.83737E-01 -0.67722E+00 208 0.102E+01 0.653E-01
DAV: 2 -0.113462103752E+03 -0.78343E-02 -0.11644E-01 256 0.124E+00 0.423E-01
DAV: 3 -0.113461093916E+03 0.10098E-02 -0.57379E-03 272 0.300E-01 0.203E-01
DAV: 4 -0.113461292480E+03 -0.19856E-03 -0.17296E-03 240 0.190E-01 0.501E-02
DAV: 5 -0.113461345007E+03 -0.52527E-04 -0.39826E-04 256 0.752E-02 0.279E-02
DAV: 6 -0.113461345027E+03 -0.20490E-07 -0.87965E-05 224 0.440E-02
16 F= -.11346135E+03 E0= -.11346596E+03 d E =-.908024E-01 mag= -0.0000
trial-energy change: -0.090802 1 .order -0.091022 -0.107871 -0.074173
step: 0.7593(harm= 0.6834) dis= 0.13023 next Energy= -113.552488 (dE=-0.182E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113495269567E+03 -0.33925E-01 -0.43970E+01 208 0.260E+01 0.169E+00
DAV: 2 -0.113550455608E+03 -0.55186E-01 -0.78122E-01 240 0.320E+00 0.109E+00
DAV: 3 -0.113542486281E+03 0.79693E-02 -0.36997E-02 272 0.758E-01 0.568E-01
DAV: 4 -0.113542607831E+03 -0.12155E-03 -0.10837E-02 240 0.475E-01 0.147E-01
DAV: 5 -0.113543095447E+03 -0.48762E-03 -0.28374E-03 272 0.196E-01 0.753E-02
DAV: 6 -0.113543103245E+03 -0.77986E-05 -0.55950E-04 216 0.116E-01 0.361E-02
DAV: 7 -0.113543178059E+03 -0.74813E-04 -0.11667E-04 248 0.500E-02 0.177E-02
DAV: 8 -0.113543284662E+03 -0.10660E-03 -0.59855E-05 216 0.373E-02 0.816E-03
DAV: 9 -0.113543380138E+03 -0.95476E-04 -0.15376E-05 208 0.205E-02 0.512E-03
DAV: 10 -0.113543491019E+03 -0.11088E-03 -0.96771E-06 192 0.149E-02 0.339E-03
DAV: 11 -0.113543612129E+03 -0.12111E-03 -0.80335E-06 192 0.149E-02 0.221E-03
DAV: 12 -0.113543732797E+03 -0.12067E-03 -0.14625E-05 192 0.165E-02 0.142E-03
DAV: 13 -0.113543770473E+03 -0.37676E-04 -0.45088E-06 208 0.814E-03 0.162E-03
DAV: 14 -0.113543783639E+03 -0.13165E-04 -0.81322E-07 240 0.354E-03 0.116E-03
DAV: 15 -0.113543802958E+03 -0.19320E-04 -0.52923E-07 184 0.253E-03 0.670E-04
DAV: 16 -0.113543827863E+03 -0.24905E-04 -0.96296E-07 192 0.273E-03 0.587E-04
DAV: 17 -0.113543833033E+03 -0.51699E-05 -0.20494E-07 224 0.146E-03
17 F= -.11354383E+03 E0= -.11354845E+03 d E =-.173290E+00 mag= -0.0000
curvature: -2.27 expect dE=-0.984E+00 dE for cont linesearch -0.112E-02
trial: gam= 0.57679 g(F)= 0.433E+00 g(S)= 0.000E+00 ort =-0.412E-01 (trialstep = 0.323E+00)
search vector abs. value= 0.153E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113611271369E+03 -0.67444E-01 -0.99908E+00 208 0.128E+01 0.814E-01
DAV: 2 -0.113627624600E+03 -0.16353E-01 -0.23167E-01 232 0.171E+00 0.510E-01
DAV: 3 -0.113625640912E+03 0.19837E-02 -0.10229E-02 256 0.415E-01 0.278E-01
DAV: 4 -0.113625832878E+03 -0.19197E-03 -0.42140E-03 224 0.282E-01 0.813E-02
DAV: 5 -0.113625862164E+03 -0.29286E-04 -0.82859E-04 256 0.116E-01 0.406E-02
DAV: 6 -0.113625856512E+03 0.56518E-05 -0.19654E-04 208 0.523E-02 0.224E-02
DAV: 7 -0.113625858453E+03 -0.19409E-05 -0.34749E-05 256 0.285E-02
18 F= -.11362586E+03 E0= -.11363011E+03 d E =-.820254E-01 mag= -0.0000
trial-energy change: -0.082025 1 .order -0.082088 -0.131967 -0.032209
step: 0.4268(harm= 0.4268) dis= 0.03892 next Energy= -113.631121 (dE=-0.873E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113629507328E+03 -0.36508E-02 -0.10419E+00 208 0.412E+00 0.263E-01
DAV: 2 -0.113631172048E+03 -0.16647E-02 -0.24467E-02 248 0.553E-01 0.164E-01
DAV: 3 -0.113630968059E+03 0.20399E-03 -0.96837E-04 264 0.131E-01 0.907E-02
DAV: 4 -0.113631000549E+03 -0.32490E-04 -0.44627E-04 232 0.929E-02 0.276E-02
DAV: 5 -0.113631014288E+03 -0.13739E-04 -0.87198E-05 248 0.394E-02 0.134E-02
DAV: 6 -0.113631028347E+03 -0.14059E-04 -0.24560E-05 232 0.190E-02 0.792E-03
DAV: 7 -0.113631040638E+03 -0.12291E-04 -0.39658E-06 200 0.104E-02 0.347E-03
DAV: 8 -0.113631061781E+03 -0.21143E-04 -0.38568E-06 160 0.883E-03 0.240E-03
DAV: 9 -0.113631075292E+03 -0.13511E-04 -0.11335E-06 208 0.552E-03 0.137E-03
DAV: 10 -0.113631099481E+03 -0.24189E-04 -0.19127E-06 160 0.676E-03 0.143E-03
DAV: 11 -0.113631115726E+03 -0.16245E-04 -0.14763E-06 184 0.515E-03 0.120E-03
DAV: 12 -0.113631125485E+03 -0.97589E-05 -0.79359E-07 192 0.343E-03
19 F= -.11363113E+03 E0= -.11363527E+03 d E =-.872925E-01 mag= 0.0000
curvature: -0.80 expect dE=-0.239E+00 dE for cont linesearch -0.633E-06
trial: gam= 0.65614 g(F)= 0.299E+00 g(S)= 0.000E+00 ort =-0.110E-02 (trialstep = 0.343E+00)
search vector abs. value= 0.958E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113688325189E+03 -0.57209E-01 -0.95402E+00 208 0.126E+01 0.744E-01
DAV: 2 -0.113704206398E+03 -0.15881E-01 -0.21207E-01 248 0.164E+00 0.446E-01
DAV: 3 -0.113702755093E+03 0.14513E-02 -0.62907E-03 256 0.341E-01 0.268E-01
DAV: 4 -0.113703127216E+03 -0.37212E-03 -0.42152E-03 256 0.268E-01 0.725E-02
DAV: 5 -0.113703172039E+03 -0.44823E-04 -0.81107E-04 288 0.122E-01 0.364E-02
DAV: 6 -0.113703201081E+03 -0.29043E-04 -0.18870E-04 224 0.489E-02 0.194E-02
DAV: 7 -0.113703212539E+03 -0.11458E-04 -0.26403E-05 240 0.260E-02 0.100E-02
DAV: 8 -0.113703236994E+03 -0.24456E-04 -0.83218E-06 176 0.109E-02 0.478E-03
DAV: 9 -0.113703256613E+03 -0.19619E-04 -0.22290E-06 176 0.739E-03 0.216E-03
DAV: 10 -0.113703277904E+03 -0.21291E-04 -0.22799E-06 168 0.632E-03 0.159E-03
DAV: 11 -0.113703294851E+03 -0.16947E-04 -0.10335E-06 176 0.447E-03 0.103E-03
DAV: 12 -0.113703316941E+03 -0.22091E-04 -0.15611E-06 168 0.408E-03 0.801E-04
DAV: 13 -0.113703326582E+03 -0.96412E-05 -0.63275E-07 208 0.281E-03
20 F= -.11370333E+03 E0= -.11370763E+03 d E =-.722011E-01 mag= -0.0000
trial-energy change: -0.072201 1 .order -0.072407 -0.102485 -0.042328
step: 0.5941(harm= 0.5852) dis= 0.03433 next Energy= -113.718686 (dE=-0.876E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113710810283E+03 -0.74933E-02 -0.50717E+00 208 0.918E+00 0.540E-01
DAV: 2 -0.113719127905E+03 -0.83176E-02 -0.11199E-01 232 0.119E+00 0.321E-01
DAV: 3 -0.113718424870E+03 0.70303E-03 -0.32296E-03 240 0.244E-01 0.192E-01
DAV: 4 -0.113718663194E+03 -0.23832E-03 -0.22708E-03 232 0.197E-01 0.509E-02
DAV: 5 -0.113718683744E+03 -0.20550E-04 -0.44698E-04 272 0.902E-02 0.271E-02
DAV: 6 -0.113718701495E+03 -0.17751E-04 -0.11350E-04 224 0.381E-02 0.146E-02
DAV: 7 -0.113718707967E+03 -0.64722E-05 -0.12032E-05 176 0.190E-02
21 F= -.11371871E+03 E0= -.11372324E+03 d E =-.875825E-01 mag= -0.0000
curvature: -0.94 expect dE=-0.225E+00 dE for cont linesearch -0.757E-06
trial: gam= 0.85901 g(F)= 0.240E+00 g(S)= 0.000E+00 ort = 0.879E-03 (trialstep = 0.394E+00)
search vector abs. value= 0.949E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113766258824E+03 -0.47557E-01 -0.13019E+01 208 0.147E+01 0.828E-01
DAV: 2 -0.113787073789E+03 -0.20815E-01 -0.27919E-01 208 0.188E+00 0.485E-01
DAV: 3 -0.113785774045E+03 0.12997E-02 -0.74279E-03 288 0.355E-01 0.308E-01
DAV: 4 -0.113785951753E+03 -0.17771E-03 -0.59769E-03 240 0.338E-01 0.709E-02
DAV: 5 -0.113785966493E+03 -0.14740E-04 -0.15029E-03 272 0.165E-01 0.529E-02
DAV: 6 -0.113785945806E+03 0.20686E-04 -0.33692E-04 224 0.780E-02 0.319E-02
DAV: 7 -0.113785938426E+03 0.73799E-05 -0.64245E-05 272 0.428E-02
22 F= -.11378594E+03 E0= -.11379262E+03 d E =-.672305E-01 mag= -0.0000
trial-energy change: -0.067230 1 .order -0.067290 -0.094847 -0.039733
step: 0.6774(harm= 0.6774) dis= 0.03097 next Energy= -113.800320 (dE=-0.816E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113789129269E+03 -0.31835E-02 -0.67824E+00 208 0.106E+01 0.611E-01
DAV: 2 -0.113799107068E+03 -0.99778E-02 -0.15269E-01 232 0.140E+00 0.362E-01
DAV: 3 -0.113798209933E+03 0.89714E-03 -0.44235E-03 304 0.275E-01 0.232E-01
DAV: 4 -0.113798272882E+03 -0.62950E-04 -0.32437E-03 224 0.233E-01 0.740E-02
DAV: 5 -0.113798286511E+03 -0.13629E-04 -0.10246E-03 288 0.126E-01 0.400E-02
DAV: 6 -0.113798341996E+03 -0.55484E-04 -0.17219E-04 224 0.518E-02 0.250E-02
DAV: 7 -0.113798410096E+03 -0.68100E-04 -0.28721E-05 224 0.221E-02 0.114E-02
DAV: 8 -0.113798509447E+03 -0.99351E-04 -0.12762E-05 168 0.165E-02 0.535E-03
DAV: 9 -0.113798581077E+03 -0.71630E-04 -0.68601E-06 208 0.122E-02 0.358E-03
DAV: 10 -0.113798703353E+03 -0.12228E-03 -0.10251E-05 160 0.150E-02 0.289E-03
DAV: 11 -0.113798782709E+03 -0.79356E-04 -0.75409E-06 208 0.896E-03 0.214E-03
DAV: 12 -0.113798822160E+03 -0.39451E-04 -0.30465E-06 208 0.602E-03 0.127E-03
DAV: 13 -0.113798853536E+03 -0.31376E-04 -0.16640E-06 160 0.361E-03 0.785E-04
DAV: 14 -0.113798877450E+03 -0.23914E-04 -0.11866E-06 192 0.271E-03 0.498E-04
DAV: 15 -0.113798892492E+03 -0.15043E-04 -0.62485E-07 192 0.214E-03 0.401E-04
DAV: 16 -0.113798903573E+03 -0.11081E-04 -0.46075E-07 160 0.172E-03 0.200E-04
DAV: 17 -0.113798908149E+03 -0.45757E-05 -0.17089E-07 224 0.103E-03
23 F= -.11379891E+03 E0= -.11380744E+03 d E =-.802002E-01 mag= -0.0000
curvature: -1.33 expect dE=-0.246E+00 dE for cont linesearch -0.358E-04
trial: gam= 0.77901 g(F)= 0.184E+00 g(S)= 0.000E+00 ort =-0.505E-02 (trialstep = 0.450E+00)
search vector abs. value= 0.752E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113831076758E+03 -0.32173E-01 -0.10837E+01 232 0.134E+01 0.762E-01
DAV: 2 -0.113851212988E+03 -0.20136E-01 -0.26218E-01 248 0.180E+00 0.466E-01
DAV: 3 -0.113850461699E+03 0.75129E-03 -0.73228E-03 232 0.333E-01 0.282E-01
DAV: 4 -0.113851023855E+03 -0.56216E-03 -0.49820E-03 256 0.280E-01 0.124E-01
DAV: 5 -0.113850993975E+03 0.29880E-04 -0.20256E-03 288 0.156E-01 0.462E-02
DAV: 6 -0.113851036666E+03 -0.42691E-04 -0.30635E-04 224 0.668E-02 0.297E-02
DAV: 7 -0.113851040897E+03 -0.42306E-05 -0.61666E-05 272 0.295E-02
24 F= -.11385104E+03 E0= -.11385949E+03 d E =-.521327E-01 mag= -0.0000
trial-energy change: -0.052133 1 .order -0.052265 -0.081226 -0.023304
step: 0.6316(harm= 0.6316) dis= 0.02848 next Energy= -113.855861 (dE=-0.570E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113852349112E+03 -0.13124E-02 -0.17537E+00 216 0.540E+00 0.311E-01
DAV: 2 -0.113855528750E+03 -0.31796E-02 -0.43101E-02 248 0.728E-01 0.188E-01
DAV: 3 -0.113855472332E+03 0.56418E-04 -0.12319E-03 248 0.137E-01 0.115E-01
DAV: 4 -0.113855599588E+03 -0.12726E-03 -0.84401E-04 240 0.115E-01 0.515E-02
DAV: 5 -0.113855607761E+03 -0.81731E-05 -0.31029E-04 264 0.638E-02 0.186E-02
DAV: 6 -0.113855631481E+03 -0.23720E-04 -0.54724E-05 232 0.289E-02 0.122E-02
DAV: 7 -0.113855644941E+03 -0.13460E-04 -0.86479E-06 208 0.121E-02 0.636E-03
DAV: 8 -0.113855666555E+03 -0.21614E-04 -0.41421E-06 160 0.874E-03 0.298E-03
DAV: 9 -0.113855690848E+03 -0.24293E-04 -0.26704E-06 184 0.634E-03 0.155E-03
DAV: 10 -0.113855714796E+03 -0.23948E-04 -0.14163E-06 160 0.412E-03 0.118E-03
DAV: 11 -0.113855743963E+03 -0.29167E-04 -0.19494E-06 168 0.391E-03 0.728E-04
DAV: 12 -0.113855758735E+03 -0.14772E-04 -0.98723E-07 192 0.268E-03 0.368E-04
DAV: 13 -0.113855766474E+03 -0.77393E-05 -0.48275E-07 176 0.167E-03
25 F= -.11385577E+03 E0= -.11386419E+03 d E =-.568583E-01 mag= 0.0000
curvature: -1.32 expect dE=-0.145E+00 dE for cont linesearch -0.113E-05
trial: gam= 0.60280 g(F)= 0.110E+00 g(S)= 0.000E+00 ort =-0.802E-03 (trialstep = 0.487E+00)
search vector abs. value= 0.383E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113883504771E+03 -0.27746E-01 -0.56813E+00 216 0.962E+00 0.594E-01
DAV: 2 -0.113892458778E+03 -0.89540E-02 -0.13423E-01 240 0.130E+00 0.345E-01
DAV: 3 -0.113892423867E+03 0.34911E-04 -0.54633E-03 272 0.284E-01 0.197E-01
DAV: 4 -0.113892729982E+03 -0.30611E-03 -0.19259E-03 264 0.192E-01 0.810E-02
DAV: 5 -0.113892754937E+03 -0.24955E-04 -0.56241E-04 272 0.953E-02 0.273E-02
DAV: 6 -0.113892772426E+03 -0.17489E-04 -0.14428E-04 240 0.451E-02 0.196E-02
DAV: 7 -0.113892774879E+03 -0.24530E-05 -0.15908E-05 224 0.195E-02
26 F= -.11389277E+03 E0= -.11390131E+03 d E =-.370084E-01 mag= 0.0000
trial-energy change: -0.037008 1 .order -0.036861 -0.053462 -0.020260
step: 0.7715(harm= 0.7835) dis= 0.03199 next Energy= -113.898735 (dE=-0.430E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113895639989E+03 -0.28676E-02 -0.19516E+00 208 0.564E+00 0.348E-01
DAV: 2 -0.113898761151E+03 -0.31212E-02 -0.46547E-02 232 0.762E-01 0.205E-01
DAV: 3 -0.113898728665E+03 0.32486E-04 -0.18978E-03 240 0.168E-01 0.118E-01
DAV: 4 -0.113898833911E+03 -0.10525E-03 -0.55853E-04 248 0.105E-01 0.394E-02
DAV: 5 -0.113898867307E+03 -0.33396E-04 -0.14283E-04 256 0.473E-02 0.152E-02
DAV: 6 -0.113898879448E+03 -0.12141E-04 -0.34923E-05 224 0.230E-02 0.104E-02
DAV: 7 -0.113898888652E+03 -0.92039E-05 -0.42127E-06 192 0.108E-02
27 F= -.11389889E+03 E0= -.11390748E+03 d E =-.431222E-01 mag= 0.0000
curvature: -1.36 expect dE=-0.233E+00 dE for cont linesearch -0.119E-05
trial: gam= 1.56483 g(F)= 0.171E+00 g(S)= 0.000E+00 ort = 0.579E-03 (trialstep = 0.187E+00)
search vector abs. value= 0.111E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113922018122E+03 -0.23139E-01 -0.22939E+00 208 0.608E+00 0.385E-01
DAV: 2 -0.113925741006E+03 -0.37229E-02 -0.51264E-02 232 0.798E-01 0.230E-01
DAV: 3 -0.113925556581E+03 0.18443E-03 -0.18307E-03 288 0.181E-01 0.132E-01
DAV: 4 -0.113925712643E+03 -0.15606E-03 -0.74276E-04 240 0.113E-01 0.350E-02
DAV: 5 -0.113925741411E+03 -0.28768E-04 -0.18133E-04 272 0.553E-02 0.152E-02
DAV: 6 -0.113925750347E+03 -0.89358E-05 -0.15805E-05 192 0.156E-02
28 F= -.11392575E+03 E0= -.11393430E+03 d E =-.268617E-01 mag= 0.0000
trial-energy change: -0.026862 1 .order -0.026868 -0.032197 -0.021539
step: 0.5663(harm= 0.5663) dis= 0.04469 next Energy= -113.947522 (dE=-0.486E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113932071050E+03 -0.63296E-02 -0.93526E+00 216 0.123E+01 0.787E-01
DAV: 2 -0.113947716494E+03 -0.15645E-01 -0.21377E-01 248 0.164E+00 0.472E-01
DAV: 3 -0.113946642480E+03 0.10740E-02 -0.60224E-03 256 0.322E-01 0.278E-01
DAV: 4 -0.113946898259E+03 -0.25578E-03 -0.40479E-03 240 0.273E-01 0.782E-02
DAV: 5 -0.113946754338E+03 0.14392E-03 -0.11806E-03 320 0.165E-01 0.549E-02
DAV: 6 -0.113946652882E+03 0.10146E-03 -0.52868E-04 224 0.104E-01 0.408E-02
DAV: 7 -0.113946588461E+03 0.64421E-04 -0.99441E-05 288 0.492E-02 0.323E-02
DAV: 8 -0.113946436626E+03 0.15184E-03 -0.20554E-04 240 0.104E-01 0.245E-02
DAV: 9 -0.113946397299E+03 0.39327E-04 -0.43415E-04 288 0.104E-01 0.118E-02
DAV: 10 -0.113946441314E+03 -0.44015E-04 -0.10518E-04 288 0.379E-02 0.112E-02
DAV: 11 -0.113946459509E+03 -0.18195E-04 -0.68162E-06 160 0.141E-02 0.527E-03
DAV: 12 -0.113946500910E+03 -0.41401E-04 -0.18936E-05 184 0.309E-02 0.352E-03
DAV: 13 -0.113946550096E+03 -0.49185E-04 -0.94845E-06 208 0.105E-02 0.207E-03
DAV: 14 -0.113946588268E+03 -0.38172E-04 -0.42410E-06 160 0.109E-02 0.141E-03
DAV: 15 -0.113946616139E+03 -0.27871E-04 -0.32334E-06 208 0.538E-03 0.113E-03
DAV: 16 -0.113946631410E+03 -0.15270E-04 -0.10369E-06 176 0.308E-03 0.692E-04
DAV: 17 -0.113946647703E+03 -0.16293E-04 -0.91454E-07 176 0.239E-03 0.461E-04
DAV: 18 -0.113946653723E+03 -0.60204E-05 -0.30576E-07 240 0.134E-03
29 F= -.11394665E+03 E0= -.11395160E+03 d E =-.477651E-01 mag= 0.0000
curvature: -1.83 expect dE=-0.283E+00 dE for cont linesearch -0.158E-04
trial: gam= 0.86318 g(F)= 0.155E+00 g(S)= 0.000E+00 ort =-0.310E-02 (trialstep = 0.263E+00)
search vector abs. value= 0.976E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113973456388E+03 -0.26809E-01 -0.40275E+00 208 0.807E+00 0.495E-01
DAV: 2 -0.113979735505E+03 -0.62791E-02 -0.84269E-02 256 0.103E+00 0.286E-01
DAV: 3 -0.113979427226E+03 0.30828E-03 -0.20167E-03 288 0.186E-01 0.171E-01
DAV: 4 -0.113979649069E+03 -0.22184E-03 -0.16280E-03 240 0.174E-01 0.333E-02
DAV: 5 -0.113979661253E+03 -0.12185E-04 -0.37514E-04 272 0.781E-02 0.283E-02
DAV: 6 -0.113979653933E+03 0.73201E-05 -0.50764E-05 224 0.285E-02
30 F= -.11397965E+03 E0= -.11398529E+03 d E =-.330002E-01 mag= 0.0000
trial-energy change: -0.033000 1 .order -0.033110 -0.039969 -0.026251
step: 0.8607(harm= 0.7669) dis= 0.06789 next Energy= -114.008166 (dE=-0.615E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113970150199E+03 0.95111E-02 -0.20717E+01 224 0.183E+01 0.114E+00
DAV: 2 -0.114003856750E+03 -0.33707E-01 -0.44479E-01 256 0.235E+00 0.650E-01
DAV: 3 -0.114002061567E+03 0.17952E-02 -0.10442E-02 288 0.426E-01 0.394E-01
DAV: 4 -0.114002735982E+03 -0.67441E-03 -0.92788E-03 240 0.411E-01 0.812E-02
DAV: 5 -0.114002802475E+03 -0.66493E-04 -0.19277E-03 288 0.181E-01 0.663E-02
DAV: 6 -0.114002798898E+03 0.35774E-05 -0.39043E-04 224 0.764E-02 0.346E-02
DAV: 7 -0.114002815689E+03 -0.16792E-04 -0.58148E-05 256 0.378E-02 0.204E-02
DAV: 8 -0.114002869657E+03 -0.53967E-04 -0.49479E-05 224 0.337E-02 0.888E-03
DAV: 9 -0.114002916855E+03 -0.47199E-04 -0.19350E-05 224 0.215E-02 0.659E-03
DAV: 10 -0.114002978579E+03 -0.61723E-04 -0.75415E-06 176 0.153E-02 0.425E-03
DAV: 11 -0.114003037982E+03 -0.59403E-04 -0.89894E-06 208 0.139E-02 0.261E-03
DAV: 12 -0.114003100004E+03 -0.62023E-04 -0.74534E-06 176 0.113E-02 0.133E-03
DAV: 13 -0.114003128678E+03 -0.28673E-04 -0.21779E-06 208 0.557E-03 0.114E-03
DAV: 14 -0.114003145969E+03 -0.17291E-04 -0.83167E-07 192 0.275E-03 0.785E-04
DAV: 15 -0.114003171584E+03 -0.25615E-04 -0.13271E-06 176 0.281E-03 0.484E-04
DAV: 16 -0.114003179103E+03 -0.75188E-05 -0.42981E-07 224 0.187E-03
31 F= -.11400318E+03 E0= -.11401052E+03 d E =-.565254E-01 mag= 0.0000
curvature: -2.38 expect dE=-0.379E+00 dE for cont linesearch -0.965E-03
trial: gam= 1.07140 g(F)= 0.159E+00 g(S)= 0.000E+00 ort =-0.199E-01 (trialstep = 0.302E+00)
search vector abs. value= 0.124E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114020484275E+03 -0.17313E-01 -0.80665E+00 216 0.114E+01 0.636E-01
DAV: 2 -0.114035004792E+03 -0.14521E-01 -0.18435E-01 240 0.149E+00 0.381E-01
DAV: 3 -0.114034720017E+03 0.28478E-03 -0.46639E-03 272 0.274E-01 0.226E-01
DAV: 4 -0.114035054982E+03 -0.33497E-03 -0.28013E-03 240 0.238E-01 0.504E-02
DAV: 5 -0.114035090849E+03 -0.35867E-04 -0.67766E-04 288 0.102E-01 0.389E-02
DAV: 6 -0.114035086373E+03 0.44766E-05 -0.17227E-04 224 0.501E-02 0.225E-02
DAV: 7 -0.114035091442E+03 -0.50688E-05 -0.21770E-05 224 0.209E-02
32 F= -.11403509E+03 E0= -.11404216E+03 d E =-.319123E-01 mag= 0.0000
trial-energy change: -0.031912 1 .order -0.031988 -0.041619 -0.022358
step: 0.6721(harm= 0.6526) dis= 0.06005 next Energy= -114.048650 (dE=-0.455E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114025769571E+03 0.93168E-02 -0.12113E+01 208 0.140E+01 0.779E-01
DAV: 2 -0.114047796156E+03 -0.22027E-01 -0.27821E-01 224 0.183E+00 0.466E-01
DAV: 3 -0.114047293721E+03 0.50243E-03 -0.70835E-03 272 0.334E-01 0.278E-01
DAV: 4 -0.114047716910E+03 -0.42319E-03 -0.43960E-03 224 0.295E-01 0.647E-02
DAV: 5 -0.114047773964E+03 -0.57055E-04 -0.10583E-03 288 0.129E-01 0.489E-02
DAV: 6 -0.114047777229E+03 -0.32648E-05 -0.27954E-04 224 0.643E-02 0.283E-02
DAV: 7 -0.114047796716E+03 -0.19487E-04 -0.37716E-05 232 0.266E-02 0.125E-02
DAV: 8 -0.114047838099E+03 -0.41383E-04 -0.13266E-05 184 0.166E-02 0.311E-03
DAV: 9 -0.114047864669E+03 -0.26570E-04 -0.42685E-06 208 0.837E-03 0.263E-03
DAV: 10 -0.114047905769E+03 -0.41101E-04 -0.28404E-06 184 0.710E-03 0.160E-03
DAV: 11 -0.114047940732E+03 -0.34962E-04 -0.35139E-06 208 0.710E-03 0.103E-03
DAV: 12 -0.114047965019E+03 -0.24288E-04 -0.19598E-06 208 0.523E-03 0.761E-04
DAV: 13 -0.114047976221E+03 -0.11201E-04 -0.98632E-07 208 0.359E-03 0.684E-04
DAV: 14 -0.114047984790E+03 -0.85698E-05 -0.59488E-07 208 0.228E-03
33 F= -.11404798E+03 E0= -.11405457E+03 d E =-.448057E-01 mag= 0.0000
curvature: -2.92 expect dE=-0.367E+00 dE for cont linesearch -0.439E-04
trial: gam= 0.57484 g(F)= 0.126E+00 g(S)= 0.000E+00 ort =-0.431E-02 (trialstep = 0.376E+00)
search vector abs. value= 0.530E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114073066297E+03 -0.25090E-01 -0.84278E+00 208 0.115E+01 0.598E-01
DAV: 2 -0.114087972527E+03 -0.14906E-01 -0.18868E-01 224 0.147E+00 0.352E-01
DAV: 3 -0.114087494617E+03 0.47791E-03 -0.40363E-03 288 0.258E-01 0.215E-01
DAV: 4 -0.114087775620E+03 -0.28100E-03 -0.29131E-03 240 0.241E-01 0.465E-02
DAV: 5 -0.114087808213E+03 -0.32592E-04 -0.71965E-04 272 0.109E-01 0.363E-02
DAV: 6 -0.114087809133E+03 -0.92027E-06 -0.11890E-04 224 0.398E-02 0.202E-02
DAV: 7 -0.114087816124E+03 -0.69910E-05 -0.13510E-05 224 0.165E-02
34 F= -.11408782E+03 E0= -.11409382E+03 d E =-.398313E-01 mag= 0.0000
trial-energy change: -0.039831 1 .order -0.040026 -0.046395 -0.033657
step: 1.3695(harm= 1.3695) dis= 0.07627 next Energy= -114.132475 (dE=-0.845E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114020113504E+03 0.67696E-01 -0.58852E+01 208 0.305E+01 0.155E+00
DAV: 2 -0.114136483321E+03 -0.11637E+00 -0.13887E+00 240 0.403E+00 0.958E-01
DAV: 3 -0.114130963510E+03 0.55198E-02 -0.26129E-02 288 0.679E-01 0.589E-01
DAV: 4 -0.114130459010E+03 0.50450E-03 -0.19326E-02 224 0.628E-01 0.132E-01
DAV: 5 -0.114130813914E+03 -0.35490E-03 -0.48916E-03 288 0.298E-01 0.922E-02
DAV: 6 -0.114130854803E+03 -0.40889E-04 -0.87709E-04 208 0.114E-01 0.555E-02
DAV: 7 -0.114130889554E+03 -0.34751E-04 -0.11705E-04 240 0.474E-02 0.282E-02
DAV: 8 -0.114131011251E+03 -0.12170E-03 -0.66967E-05 208 0.344E-02 0.124E-02
DAV: 9 -0.114131102888E+03 -0.91636E-04 -0.23710E-05 232 0.258E-02 0.696E-03
DAV: 10 -0.114131257812E+03 -0.15492E-03 -0.16279E-05 160 0.219E-02 0.541E-03
DAV: 11 -0.114131396850E+03 -0.13904E-03 -0.17826E-05 232 0.180E-02 0.398E-03
DAV: 12 -0.114131469202E+03 -0.72352E-04 -0.65666E-06 192 0.102E-02 0.221E-03
DAV: 13 -0.114131514972E+03 -0.45770E-04 -0.22691E-06 192 0.522E-03 0.176E-03
DAV: 14 -0.114131561126E+03 -0.46154E-04 -0.24502E-06 176 0.544E-03 0.955E-04
DAV: 15 -0.114131584236E+03 -0.23110E-04 -0.15163E-06 224 0.460E-03 0.713E-04
DAV: 16 -0.114131603810E+03 -0.19574E-04 -0.81944E-07 160 0.274E-03 0.606E-04
DAV: 17 -0.114131620818E+03 -0.17008E-04 -0.70223E-07 176 0.212E-03 0.262E-04
DAV: 18 -0.114131626844E+03 -0.60259E-05 -0.24452E-07 208 0.128E-03
35 F= -.11413163E+03 E0= -.11413566E+03 d E =-.836421E-01 mag= 0.0000
curvature: -2.94 expect dE=-0.628E+00 dE for cont linesearch -0.456E-05
trial: gam= 1.81871 g(F)= 0.214E+00 g(S)= 0.000E+00 ort = 0.907E-03 (trialstep = 0.155E+00)
search vector abs. value= 0.197E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114151497764E+03 -0.19877E-01 -0.56600E+00 208 0.947E+00 0.476E-01
DAV: 2 -0.114161814255E+03 -0.10316E-01 -0.12874E-01 232 0.120E+00 0.277E-01
DAV: 3 -0.114161675184E+03 0.13907E-03 -0.28134E-03 288 0.209E-01 0.175E-01
DAV: 4 -0.114162042434E+03 -0.36725E-03 -0.19227E-03 208 0.195E-01 0.374E-02
DAV: 5 -0.114162063797E+03 -0.21363E-04 -0.43569E-04 288 0.888E-02 0.282E-02
DAV: 6 -0.114162074219E+03 -0.10423E-04 -0.97166E-05 240 0.393E-02 0.154E-02
DAV: 7 -0.114162076845E+03 -0.26258E-05 -0.10398E-05 256 0.170E-02
36 F= -.11416208E+03 E0= -.11416606E+03 d E =-.304500E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.030450 1 .order -0.030499 -0.033267 -0.027731
step: 0.6185(harm= 0.9290) dis= 0.06361 next Energy= -114.231573 (dE=-0.999E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114116856030E+03 0.45218E-01 -0.50930E+01 208 0.284E+01 0.144E+00
DAV: 2 -0.114221736135E+03 -0.10488E+00 -0.12367E+00 248 0.371E+00 0.851E-01
DAV: 3 -0.114217841089E+03 0.38950E-02 -0.21963E-02 288 0.615E-01 0.537E-01
DAV: 4 -0.114218660850E+03 -0.81976E-03 -0.18058E-02 208 0.594E-01 0.126E-01
DAV: 5 -0.114218912308E+03 -0.25146E-03 -0.38142E-03 288 0.268E-01 0.900E-02
DAV: 6 -0.114219032740E+03 -0.12043E-03 -0.10721E-03 240 0.131E-01 0.485E-02
DAV: 7 -0.114219059889E+03 -0.27149E-04 -0.12233E-04 272 0.545E-02 0.288E-02
DAV: 8 -0.114219186381E+03 -0.12649E-03 -0.85950E-05 224 0.348E-02 0.140E-02
DAV: 9 -0.114219242419E+03 -0.56038E-04 -0.11166E-05 224 0.186E-02 0.721E-03
DAV: 10 -0.114219324124E+03 -0.81705E-04 -0.20605E-05 192 0.187E-02 0.524E-03
DAV: 11 -0.114219403237E+03 -0.79113E-04 -0.40194E-06 200 0.765E-03 0.348E-03
DAV: 12 -0.114219471057E+03 -0.67820E-04 -0.52548E-06 160 0.617E-03 0.214E-03
DAV: 13 -0.114219512727E+03 -0.41671E-04 -0.25300E-06 224 0.473E-03 0.891E-04
DAV: 14 -0.114219532094E+03 -0.19367E-04 -0.84739E-07 176 0.313E-03 0.712E-04
DAV: 15 -0.114219545679E+03 -0.13585E-04 -0.55238E-07 224 0.246E-03 0.721E-04
DAV: 16 -0.114219556033E+03 -0.10354E-04 -0.34337E-07 176 0.178E-03 0.614E-04
DAV: 17 -0.114219561908E+03 -0.58750E-05 -0.16751E-07 208 0.131E-03
37 F= -.11421956E+03 E0= -.11422346E+03 d E =-.879351E-01 mag= -0.0000
curvature: -3.57 expect dE=-0.736E+00 dE for cont linesearch -0.807E-02
ZBRENT: increasing intervall
opt : 1.5461 next Energy= -114.176998 (dE=-0.454E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113655578547E+03 0.56398E+00 -0.20216E+02 208 0.566E+01 0.303E+00
DAV: 2 -0.114195415696E+03 -0.53984E+00 -0.62093E+00 232 0.817E+00 0.186E+00
DAV: 3 -0.114169392965E+03 0.26023E-01 -0.11949E-01 320 0.143E+00 0.119E+00
DAV: 4 -0.114166274311E+03 0.31187E-02 -0.96453E-02 224 0.133E+00 0.347E-01
DAV: 5 -0.114166911010E+03 -0.63670E-03 -0.18960E-02 288 0.595E-01 0.191E-01
DAV: 6 -0.114167484718E+03 -0.57371E-03 -0.48778E-03 240 0.263E-01 0.101E-01
DAV: 7 -0.114167578491E+03 -0.93773E-04 -0.48549E-04 272 0.104E-01 0.532E-02
DAV: 8 -0.114167897209E+03 -0.31872E-03 -0.35106E-04 224 0.695E-02 0.336E-02
DAV: 9 -0.114168031919E+03 -0.13471E-03 -0.86931E-05 288 0.477E-02 0.126E-02
DAV: 10 -0.114168187362E+03 -0.15544E-03 -0.39406E-05 224 0.244E-02 0.703E-03
DAV: 11 -0.114168462199E+03 -0.27484E-03 -0.24858E-05 248 0.180E-02 0.589E-03
DAV: 12 -0.114168629953E+03 -0.16775E-03 -0.17258E-05 224 0.125E-02 0.463E-03
DAV: 13 -0.114168715328E+03 -0.85375E-04 -0.40584E-06 224 0.694E-03 0.181E-03
DAV: 14 -0.114168792541E+03 -0.77213E-04 -0.45450E-06 176 0.572E-03 0.177E-03
DAV: 15 -0.114168828633E+03 -0.36092E-04 -0.15836E-06 224 0.397E-03 0.144E-03
DAV: 16 -0.114168849581E+03 -0.20948E-04 -0.96062E-07 176 0.357E-03 0.596E-04
DAV: 17 -0.114168862831E+03 -0.13250E-04 -0.52153E-07 208 0.233E-03 0.438E-04
DAV: 18 -0.114168874836E+03 -0.12005E-04 -0.29741E-07 176 0.137E-03 0.390E-04
DAV: 19 -0.114168879455E+03 -0.46195E-05 -0.11398E-07 224 0.882E-04
38 F= -.11416888E+03 E0= -.11417277E+03 d E =-.372526E-01 mag= 0.0000
curvature: 18.81 expect dE= 0.270E+02 dE for cont linesearch 0.330E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8637 next Energy= -114.227745 (dE=-0.961E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113976448744E+03 0.19243E+00 -0.10968E+02 208 0.416E+01 0.220E+00
DAV: 2 -0.114246152554E+03 -0.26970E+00 -0.31941E+00 248 0.597E+00 0.142E+00
DAV: 3 -0.114227878203E+03 0.18274E-01 -0.67757E-02 272 0.113E+00 0.901E-01
DAV: 4 -0.114227687786E+03 0.19042E-03 -0.72620E-02 224 0.113E+00 0.301E-01
DAV: 5 -0.114227353040E+03 0.33475E-03 -0.14306E-02 272 0.528E-01 0.129E-01
DAV: 6 -0.114227787248E+03 -0.43421E-03 -0.27351E-03 256 0.194E-01 0.731E-02
DAV: 7 -0.114227813353E+03 -0.26105E-04 -0.21614E-04 240 0.687E-02 0.432E-02
DAV: 8 -0.114227994507E+03 -0.18115E-03 -0.20588E-04 240 0.526E-02 0.296E-02
DAV: 9 -0.114228063250E+03 -0.68743E-04 -0.71422E-05 272 0.419E-02 0.991E-03
DAV: 10 -0.114228141344E+03 -0.78094E-04 -0.26054E-05 224 0.194E-02 0.524E-03
DAV: 11 -0.114228269809E+03 -0.12846E-03 -0.61446E-06 176 0.893E-03 0.378E-03
DAV: 12 -0.114228402076E+03 -0.13227E-03 -0.12825E-05 184 0.972E-03 0.247E-03
DAV: 13 -0.114228460265E+03 -0.58189E-04 -0.36227E-06 224 0.583E-03 0.139E-03
DAV: 14 -0.114228501992E+03 -0.41727E-04 -0.18101E-06 176 0.340E-03 0.916E-04
DAV: 15 -0.114228527322E+03 -0.25330E-04 -0.12174E-06 192 0.312E-03 0.516E-04
DAV: 16 -0.114228537939E+03 -0.10617E-04 -0.54835E-07 224 0.245E-03 0.588E-04
DAV: 17 -0.114228547333E+03 -0.93933E-05 -0.30912E-07 176 0.151E-03
39 F= -.11422855E+03 E0= -.11423243E+03 d E =-.969205E-01 mag= -0.0000
curvature: -0.47 expect dE=-0.179E+00 dE for cont linesearch -0.853E-05
trial: gam= 1.86675 g(F)= 0.383E+00 g(S)= 0.000E+00 ort = 0.600E-02 (trialstep = 0.803E-01)
search vector abs. value= 0.727E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114246740938E+03 -0.18203E-01 -0.59473E+00 208 0.973E+00 0.468E-01
DAV: 2 -0.114257481857E+03 -0.10741E-01 -0.13496E-01 248 0.123E+00 0.278E-01
DAV: 3 -0.114257436712E+03 0.45145E-04 -0.23851E-03 304 0.197E-01 0.174E-01
DAV: 4 -0.114257759560E+03 -0.32285E-03 -0.17981E-03 224 0.189E-01 0.370E-02
DAV: 5 -0.114257804147E+03 -0.44587E-04 -0.41776E-04 288 0.833E-02 0.299E-02
DAV: 6 -0.114257811054E+03 -0.69071E-05 -0.11163E-04 216 0.432E-02 0.169E-02
DAV: 7 -0.114257812856E+03 -0.18022E-05 -0.14083E-05 240 0.191E-02
40 F= -.11425781E+03 E0= -.11426171E+03 d E =-.292655E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.029266 1 .order -0.029298 -0.031694 -0.026902
step: 0.3213(harm= 0.5313) dis= 0.06616 next Energy= -114.333371 (dE=-0.105E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114206879670E+03 0.50931E-01 -0.53412E+01 208 0.291E+01 0.143E+00
DAV: 2 -0.114315739409E+03 -0.10886E+00 -0.13239E+00 224 0.382E+00 0.852E-01
DAV: 3 -0.114313241461E+03 0.24979E-02 -0.24183E-02 288 0.634E-01 0.540E-01
DAV: 4 -0.114314182397E+03 -0.94094E-03 -0.16060E-02 216 0.562E-01 0.128E-01
DAV: 5 -0.114314611395E+03 -0.42900E-03 -0.37752E-03 272 0.251E-01 0.902E-02
DAV: 6 -0.114314684554E+03 -0.73159E-04 -0.96217E-04 224 0.123E-01 0.506E-02
DAV: 7 -0.114314711797E+03 -0.27244E-04 -0.12989E-04 272 0.566E-02 0.285E-02
DAV: 8 -0.114314812118E+03 -0.10032E-03 -0.77878E-05 224 0.337E-02 0.129E-02
DAV: 9 -0.114314854261E+03 -0.42143E-04 -0.12388E-05 224 0.179E-02 0.618E-03
DAV: 10 -0.114314909368E+03 -0.55107E-04 -0.14256E-05 192 0.143E-02 0.442E-03
DAV: 11 -0.114314978007E+03 -0.68640E-04 -0.42813E-06 200 0.689E-03 0.318E-03
DAV: 12 -0.114315025167E+03 -0.47159E-04 -0.41749E-06 192 0.543E-03 0.199E-03
DAV: 13 -0.114315056445E+03 -0.31278E-04 -0.19818E-06 176 0.449E-03 0.654E-04
DAV: 14 -0.114315075606E+03 -0.19162E-04 -0.12401E-06 192 0.382E-03 0.924E-04
DAV: 15 -0.114315083555E+03 -0.79486E-05 -0.48220E-07 208 0.236E-03
41 F= -.11431508E+03 E0= -.11431910E+03 d E =-.865362E-01 mag= -0.0000
curvature: -3.83 expect dE=-0.916E+00 dE for cont linesearch -0.943E-02
ZBRENT: increasing intervall
opt : 0.8031 next Energy= -114.282557 (dE=-0.540E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.113711962611E+03 0.60311E+00 -0.21124E+02 208 0.576E+01 0.310E+00
DAV: 2 -0.114294283381E+03 -0.58232E+00 -0.68728E+00 224 0.850E+00 0.190E+00
DAV: 3 -0.114267186606E+03 0.27097E-01 -0.14647E-01 288 0.155E+00 0.120E+00
DAV: 4 -0.114263622929E+03 0.35637E-02 -0.92112E-02 208 0.131E+00 0.385E-01
DAV: 5 -0.114265147893E+03 -0.15250E-02 -0.19719E-02 288 0.571E-01 0.199E-01
DAV: 6 -0.114265605828E+03 -0.45794E-03 -0.46610E-03 256 0.266E-01 0.100E-01
DAV: 7 -0.114265746681E+03 -0.14085E-03 -0.46263E-04 240 0.992E-02 0.500E-02
DAV: 8 -0.114266018648E+03 -0.27197E-03 -0.27453E-04 256 0.630E-02 0.268E-02
DAV: 9 -0.114266142744E+03 -0.12410E-03 -0.68685E-05 288 0.396E-02 0.108E-02
DAV: 10 -0.114266250696E+03 -0.10795E-03 -0.27376E-05 224 0.193E-02 0.680E-03
DAV: 11 -0.114266460250E+03 -0.20955E-03 -0.17842E-05 216 0.114E-02 0.445E-03
DAV: 12 -0.114266602145E+03 -0.14189E-03 -0.13323E-05 216 0.101E-02 0.304E-03
DAV: 13 -0.114266672410E+03 -0.70265E-04 -0.44746E-06 208 0.620E-03 0.167E-03
DAV: 14 -0.114266724525E+03 -0.52115E-04 -0.26381E-06 176 0.395E-03 0.105E-03
DAV: 15 -0.114266767411E+03 -0.42886E-04 -0.23675E-06 192 0.341E-03 0.763E-04
DAV: 16 -0.114266786933E+03 -0.19522E-04 -0.94045E-07 208 0.225E-03 0.556E-04
DAV: 17 -0.114266799332E+03 -0.12399E-04 -0.56881E-07 192 0.178E-03 0.308E-04
DAV: 18 -0.114266806629E+03 -0.72968E-05 -0.26972E-07 208 0.132E-03
42 F= -.11426681E+03 E0= -.11427175E+03 d E =-.382593E-01 mag= 0.0000
curvature: 13.21 expect dE= 0.129E+02 dE for cont linesearch 0.216E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.4559 next Energy= -114.324085 (dE=-0.955E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114070889903E+03 0.19591E+00 -0.11055E+02 208 0.416E+01 0.216E+00
DAV: 2 -0.114340578176E+03 -0.26969E+00 -0.31540E+00 240 0.587E+00 0.138E+00
DAV: 3 -0.114324192930E+03 0.16385E-01 -0.67904E-02 256 0.109E+00 0.866E-01
DAV: 4 -0.114323988092E+03 0.20484E-03 -0.68295E-02 224 0.109E+00 0.283E-01
DAV: 5 -0.114323882525E+03 0.10557E-03 -0.12332E-02 256 0.484E-01 0.133E-01
DAV: 6 -0.114324182488E+03 -0.29996E-03 -0.28053E-03 272 0.201E-01 0.757E-02
DAV: 7 -0.114324162994E+03 0.19494E-04 -0.26971E-04 240 0.750E-02 0.435E-02
DAV: 8 -0.114324283819E+03 -0.12083E-03 -0.24876E-04 224 0.601E-02 0.295E-02
DAV: 9 -0.114324340627E+03 -0.56807E-04 -0.68637E-05 272 0.406E-02 0.996E-03
DAV: 10 -0.114324405728E+03 -0.65101E-04 -0.21975E-05 192 0.183E-02 0.449E-03
DAV: 11 -0.114324506781E+03 -0.10105E-03 -0.60340E-06 184 0.831E-03 0.391E-03
DAV: 12 -0.114324603169E+03 -0.96387E-04 -0.59491E-06 184 0.640E-03 0.239E-03
DAV: 13 -0.114324668855E+03 -0.65687E-04 -0.48140E-06 184 0.599E-03 0.118E-03
DAV: 14 -0.114324703532E+03 -0.34677E-04 -0.19922E-06 192 0.467E-03 0.788E-04
DAV: 15 -0.114324721654E+03 -0.18122E-04 -0.11883E-06 192 0.341E-03 0.455E-04
DAV: 16 -0.114324732643E+03 -0.10989E-04 -0.48340E-07 192 0.173E-03 0.283E-04
DAV: 17 -0.114324743099E+03 -0.10456E-04 -0.38239E-07 192 0.131E-03 0.184E-04
DAV: 18 -0.114324745825E+03 -0.27256E-05 -0.11714E-07 208 0.786E-04
43 F= -.11432475E+03 E0= -.11432898E+03 d E =-.961985E-01 mag= 0.0000
curvature: -0.55 expect dE=-0.186E+00 dE for cont linesearch -0.475E-05
trial: gam= 0.65794 g(F)= 0.339E+00 g(S)= 0.000E+00 ort = 0.793E-02 (trialstep = 0.155E+00)
search vector abs. value= 0.349E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114349693682E+03 -0.24951E-01 -0.11383E+01 208 0.134E+01 0.656E-01
DAV: 2 -0.114371626211E+03 -0.21933E-01 -0.26341E-01 240 0.171E+00 0.369E-01
DAV: 3 -0.114371494744E+03 0.13147E-03 -0.49288E-03 288 0.272E-01 0.229E-01
DAV: 4 -0.114371866530E+03 -0.37179E-03 -0.34868E-03 240 0.267E-01 0.488E-02
DAV: 5 -0.114371937501E+03 -0.70971E-04 -0.88680E-04 272 0.118E-01 0.449E-02
DAV: 6 -0.114371938974E+03 -0.14734E-05 -0.20820E-04 224 0.586E-02 0.246E-02
DAV: 7 -0.114371944433E+03 -0.54592E-05 -0.28323E-05 240 0.247E-02
44 F= -.11437194E+03 E0= -.11437632E+03 d E =-.471986E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.047199 1 .order -0.047357 -0.053461 -0.041253
step: 0.6217(harm= 0.6806) dis= 0.08988 next Energy= -114.441806 (dE=-0.117E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114202301822E+03 0.16964E+00 -0.10178E+02 208 0.400E+01 0.203E+00
DAV: 2 -0.114446041988E+03 -0.24374E+00 -0.28038E+00 208 0.553E+00 0.120E+00
DAV: 3 -0.114437006159E+03 0.90358E-02 -0.60413E-02 296 0.959E-01 0.751E-01
DAV: 4 -0.114437337285E+03 -0.33113E-03 -0.39042E-02 208 0.854E-01 0.198E-01
DAV: 5 -0.114438063131E+03 -0.72585E-03 -0.89603E-03 272 0.377E-01 0.130E-01
DAV: 6 -0.114438206177E+03 -0.14305E-03 -0.17021E-03 232 0.158E-01 0.733E-02
DAV: 7 -0.114438255655E+03 -0.49478E-04 -0.20569E-04 224 0.713E-02 0.380E-02
DAV: 8 -0.114438415803E+03 -0.16015E-03 -0.14057E-04 232 0.495E-02 0.198E-02
DAV: 9 -0.114438484414E+03 -0.68611E-04 -0.44523E-05 272 0.327E-02 0.804E-03
DAV: 10 -0.114438537321E+03 -0.52908E-04 -0.12513E-05 176 0.139E-02 0.527E-03
DAV: 11 -0.114438681457E+03 -0.14414E-03 -0.15698E-05 216 0.162E-02 0.471E-03
DAV: 12 -0.114438754865E+03 -0.73408E-04 -0.77052E-06 224 0.125E-02 0.346E-03
DAV: 13 -0.114438797667E+03 -0.42803E-04 -0.50058E-06 176 0.854E-03 0.172E-03
DAV: 14 -0.114438835301E+03 -0.37634E-04 -0.20790E-06 192 0.451E-03 0.966E-04
DAV: 15 -0.114438867863E+03 -0.32562E-04 -0.22130E-06 160 0.396E-03 0.113E-03
DAV: 16 -0.114438879298E+03 -0.11434E-04 -0.74092E-07 208 0.301E-03 0.839E-04
DAV: 17 -0.114438888378E+03 -0.90800E-05 -0.51300E-07 176 0.235E-03
45 F= -.11443889E+03 E0= -.11444408E+03 d E =-.114143E+00 mag= 0.0000
curvature: -3.41 expect dE=-0.104E+01 dE for cont linesearch -0.518E-03
trial: gam= 0.66092 g(F)= 0.303E+00 g(S)= 0.000E+00 ort = 0.230E-01 (trialstep = 0.249E+00)
search vector abs. value= 0.186E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114480289121E+03 -0.41410E-01 -0.13771E+01 208 0.148E+01 0.748E-01
DAV: 2 -0.114508468956E+03 -0.28180E-01 -0.33353E-01 232 0.194E+00 0.414E-01
DAV: 3 -0.114508257521E+03 0.21144E-03 -0.69520E-03 288 0.321E-01 0.259E-01
DAV: 4 -0.114509365557E+03 -0.11080E-02 -0.51055E-03 232 0.324E-01 0.663E-02
DAV: 5 -0.114509427402E+03 -0.61845E-04 -0.12698E-03 272 0.147E-01 0.528E-02
DAV: 6 -0.114509427621E+03 -0.21847E-06 -0.26211E-04 240 0.625E-02 0.279E-02
DAV: 7 -0.114509432994E+03 -0.53731E-05 -0.28358E-05 240 0.248E-02
46 F= -.11450943E+03 E0= -.11451507E+03 d E =-.705446E-01 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.070545 1 .order -0.070704 -0.079191 -0.062216
step: 0.9947(harm= 1.1601) dis= 0.09132 next Energy= -114.663200 (dE=-0.224E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114309104390E+03 0.20032E+00 -0.12289E+02 208 0.442E+01 0.238E+00
DAV: 2 -0.114625749199E+03 -0.31664E+00 -0.36596E+00 216 0.637E+00 0.139E+00
DAV: 3 -0.114613953789E+03 0.11795E-01 -0.82707E-02 248 0.115E+00 0.871E-01
DAV: 4 -0.114616842775E+03 -0.28890E-02 -0.68860E-02 240 0.113E+00 0.284E-01
DAV: 5 -0.114616964520E+03 -0.12175E-03 -0.14762E-02 272 0.500E-01 0.173E-01
DAV: 6 -0.114617051946E+03 -0.87426E-04 -0.31671E-03 240 0.211E-01 0.831E-02
DAV: 7 -0.114617111014E+03 -0.59068E-04 -0.26394E-04 256 0.731E-02 0.442E-02
DAV: 8 -0.114617289884E+03 -0.17887E-03 -0.14516E-04 232 0.456E-02 0.175E-02
DAV: 9 -0.114617381235E+03 -0.91351E-04 -0.28677E-05 256 0.284E-02 0.102E-02
DAV: 10 -0.114617485027E+03 -0.10379E-03 -0.26432E-05 208 0.230E-02 0.652E-03
DAV: 11 -0.114617605038E+03 -0.12001E-03 -0.89639E-06 176 0.139E-02 0.378E-03
DAV: 12 -0.114617709107E+03 -0.10407E-03 -0.11019E-05 240 0.117E-02 0.227E-03
DAV: 13 -0.114617780059E+03 -0.70952E-04 -0.40307E-06 176 0.810E-03 0.128E-03
DAV: 14 -0.114617829963E+03 -0.49904E-04 -0.26668E-06 208 0.521E-03 0.101E-03
DAV: 15 -0.114617853553E+03 -0.23590E-04 -0.11933E-06 208 0.392E-03 0.690E-04
DAV: 16 -0.114617876089E+03 -0.22536E-04 -0.10147E-06 192 0.300E-03 0.399E-04
DAV: 17 -0.114617889314E+03 -0.13224E-04 -0.53853E-07 224 0.183E-03 0.274E-04
DAV: 18 -0.114617896502E+03 -0.71879E-05 -0.21551E-07 192 0.118E-03
47 F= -.11461790E+03 E0= -.11462587E+03 d E =-.179008E+00 mag= 0.0000
curvature: -3.28 expect dE=-0.104E+01 dE for cont linesearch -0.243E-02
trial: gam= 0.95017 g(F)= 0.319E+00 g(S)= 0.000E+00 ort = 0.372E-01 (trialstep = 0.358E+00)
search vector abs. value= 0.207E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114638233051E+03 -0.20344E-01 -0.29778E+01 208 0.219E+01 0.112E+00
DAV: 2 -0.114699073770E+03 -0.60841E-01 -0.74248E-01 256 0.289E+00 0.642E-01
DAV: 3 -0.114698236535E+03 0.83723E-03 -0.15180E-02 320 0.488E-01 0.401E-01
DAV: 4 -0.114699524995E+03 -0.12885E-02 -0.83069E-03 224 0.400E-01 0.808E-02
DAV: 5 -0.114699786780E+03 -0.26178E-03 -0.19512E-03 272 0.166E-01 0.518E-02
DAV: 6 -0.114699821495E+03 -0.34714E-04 -0.14252E-04 272 0.455E-02 0.318E-02
DAV: 7 -0.114699858701E+03 -0.37206E-04 -0.24092E-05 256 0.214E-02 0.174E-02
DAV: 8 -0.114699917491E+03 -0.58790E-04 -0.16383E-05 240 0.151E-02 0.418E-03
DAV: 9 -0.114699947224E+03 -0.29733E-04 -0.30310E-06 224 0.653E-03 0.265E-03
DAV: 10 -0.114699998359E+03 -0.51135E-04 -0.43801E-06 176 0.604E-03 0.221E-03
DAV: 11 -0.114700026399E+03 -0.28040E-04 -0.20146E-06 224 0.442E-03 0.153E-03
DAV: 12 -0.114700045147E+03 -0.18747E-04 -0.14889E-06 176 0.436E-03 0.981E-04
DAV: 13 -0.114700060796E+03 -0.15649E-04 -0.86180E-07 208 0.275E-03 0.623E-04
DAV: 14 -0.114700071156E+03 -0.10360E-04 -0.61991E-07 192 0.214E-03 0.338E-04
DAV: 15 -0.114700077699E+03 -0.65428E-05 -0.32440E-07 208 0.148E-03
48 F= -.11470008E+03 E0= -.11470613E+03 d E =-.821812E-01 mag= 0.0000
trial-energy change: -0.082181 1 .order -0.082149 -0.126596 -0.037701
step: 0.5096(harm= 0.5096) dis= 0.04338 next Energy= -114.708040 (dE=-0.901E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114697358693E+03 0.27125E-02 -0.53597E+00 208 0.927E+00 0.465E-01
DAV: 2 -0.114707691950E+03 -0.10333E-01 -0.12639E-01 240 0.120E+00 0.260E-01
DAV: 3 -0.114707544546E+03 0.14740E-03 -0.25290E-03 320 0.196E-01 0.160E-01
DAV: 4 -0.114707819301E+03 -0.27475E-03 -0.13031E-03 208 0.157E-01 0.294E-02
DAV: 5 -0.114707852926E+03 -0.33625E-04 -0.31845E-04 272 0.705E-02 0.214E-02
DAV: 6 -0.114707858585E+03 -0.56588E-05 -0.22874E-05 208 0.179E-02
49 F= -.11470786E+03 E0= -.11471275E+03 d E =-.899621E-01 mag= 0.0000
curvature: -1.49 expect dE=-0.596E+00 dE for cont linesearch -0.132E-05
trial: gam= 1.35217 g(F)= 0.400E+00 g(S)= 0.000E+00 ort =-0.136E-02 (trialstep = 0.192E+00)
search vector abs. value= 0.418E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114738293540E+03 -0.30441E-01 -0.17764E+01 208 0.168E+01 0.865E-01
DAV: 2 -0.114772521170E+03 -0.34228E-01 -0.41898E-01 232 0.217E+00 0.478E-01
DAV: 3 -0.114772372909E+03 0.14826E-03 -0.95375E-03 288 0.382E-01 0.293E-01
DAV: 4 -0.114773452848E+03 -0.10799E-02 -0.55358E-03 240 0.320E-01 0.744E-02
DAV: 5 -0.114773522739E+03 -0.69891E-04 -0.12690E-03 288 0.151E-01 0.447E-02
DAV: 6 -0.114773568611E+03 -0.45872E-04 -0.21815E-04 224 0.539E-02 0.263E-02
DAV: 7 -0.114773589089E+03 -0.20478E-04 -0.25194E-05 272 0.237E-02 0.163E-02
DAV: 8 -0.114773642591E+03 -0.53501E-04 -0.18687E-05 208 0.168E-02 0.650E-03
DAV: 9 -0.114773664914E+03 -0.22323E-04 -0.36317E-06 240 0.974E-03 0.362E-03
DAV: 10 -0.114773695484E+03 -0.30570E-04 -0.43304E-06 160 0.927E-03 0.239E-03
DAV: 11 -0.114773729682E+03 -0.34199E-04 -0.19880E-06 208 0.513E-03 0.156E-03
DAV: 12 -0.114773763566E+03 -0.33883E-04 -0.27341E-06 176 0.495E-03 0.766E-04
DAV: 13 -0.114773778964E+03 -0.15398E-04 -0.11087E-06 224 0.327E-03 0.584E-04
DAV: 14 -0.114773790181E+03 -0.11217E-04 -0.64602E-07 176 0.224E-03 0.402E-04
DAV: 15 -0.114773796684E+03 -0.65032E-05 -0.39761E-07 224 0.160E-03
50 F= -.11477380E+03 E0= -.11477791E+03 d E =-.659381E-01 mag= 0.0000
trial-energy change: -0.065938 1 .order -0.065970 -0.076574 -0.055366
step: 0.6938(harm= 0.6938) dis= 0.08759 next Energy= -114.846102 (dE=-0.138E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114556486437E+03 0.21730E+00 -0.12027E+02 208 0.436E+01 0.241E+00
DAV: 2 -0.114855617657E+03 -0.29913E+00 -0.35046E+00 232 0.626E+00 0.141E+00
DAV: 3 -0.114841902735E+03 0.13715E-01 -0.85878E-02 256 0.119E+00 0.881E-01
DAV: 4 -0.114845212729E+03 -0.33100E-02 -0.74671E-02 240 0.114E+00 0.315E-01
DAV: 5 -0.114844645162E+03 0.56757E-03 -0.14442E-02 272 0.506E-01 0.156E-01
DAV: 6 -0.114845026779E+03 -0.38162E-03 -0.39004E-03 224 0.226E-01 0.718E-02
DAV: 7 -0.114845072708E+03 -0.45928E-04 -0.31153E-04 272 0.818E-02 0.424E-02
DAV: 8 -0.114845266657E+03 -0.19395E-03 -0.20101E-04 240 0.526E-02 0.248E-02
DAV: 9 -0.114845337939E+03 -0.71282E-04 -0.40656E-05 272 0.309E-02 0.101E-02
DAV: 10 -0.114845422396E+03 -0.84457E-04 -0.22558E-05 208 0.193E-02 0.471E-03
DAV: 11 -0.114845506841E+03 -0.84445E-04 -0.36251E-06 224 0.853E-03 0.388E-03
DAV: 12 -0.114845644846E+03 -0.13801E-03 -0.14827E-05 192 0.126E-02 0.288E-03
DAV: 13 -0.114845699942E+03 -0.55096E-04 -0.53929E-06 224 0.806E-03 0.148E-03
DAV: 14 -0.114845726676E+03 -0.26734E-04 -0.14453E-06 192 0.353E-03 0.134E-03
DAV: 15 -0.114845757142E+03 -0.30466E-04 -0.14793E-06 208 0.308E-03 0.885E-04
DAV: 16 -0.114845773140E+03 -0.15998E-04 -0.86942E-07 224 0.251E-03 0.505E-04
DAV: 17 -0.114845778851E+03 -0.57113E-05 -0.32681E-07 240 0.179E-03
51 F= -.11484578E+03 E0= -.11484964E+03 d E =-.137920E+00 mag= -0.0000
curvature: -3.64 expect dE=-0.138E+01 dE for cont linesearch -0.300E-05
trial: gam= 0.63260 g(F)= 0.380E+00 g(S)= 0.000E+00 ort =-0.186E-02 (trialstep = 0.292E+00)
search vector abs. value= 0.205E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114889408643E+03 -0.43636E-01 -0.23657E+01 208 0.195E+01 0.102E+00
DAV: 2 -0.114936139073E+03 -0.46730E-01 -0.56745E-01 232 0.258E+00 0.601E-01
DAV: 3 -0.114934033903E+03 0.21052E-02 -0.13183E-02 288 0.480E-01 0.367E-01
DAV: 4 -0.114935085525E+03 -0.10516E-02 -0.10818E-02 248 0.469E-01 0.986E-02
DAV: 5 -0.114935129639E+03 -0.44114E-04 -0.26531E-03 256 0.212E-01 0.560E-02
DAV: 6 -0.114935149336E+03 -0.19697E-04 -0.33811E-04 288 0.653E-02 0.321E-02
DAV: 7 -0.114935155541E+03 -0.62045E-05 -0.29212E-05 256 0.240E-02
52 F= -.11493516E+03 E0= -.11493903E+03 d E =-.893767E-01 mag= -0.0000
trial-energy change: -0.089377 1 .order -0.089772 -0.110728 -0.068817
step: 0.8700(harm= 0.7727) dis= 0.08244 next Energy= -115.000057 (dE=-0.154E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114783348283E+03 0.15180E+00 -0.91808E+01 208 0.384E+01 0.212E+00
DAV: 2 -0.114997334058E+03 -0.21399E+00 -0.25504E+00 232 0.545E+00 0.129E+00
DAV: 3 -0.114982850113E+03 0.14484E-01 -0.63668E-02 272 0.107E+00 0.796E-01
DAV: 4 -0.114983768667E+03 -0.91855E-03 -0.71910E-02 248 0.117E+00 0.285E-01
DAV: 5 -0.114982989287E+03 0.77938E-03 -0.15760E-02 288 0.512E-01 0.141E-01
DAV: 6 -0.114983137760E+03 -0.14847E-03 -0.28077E-03 256 0.190E-01 0.607E-02
DAV: 7 -0.114983170592E+03 -0.32832E-04 -0.16566E-04 272 0.570E-02 0.396E-02
DAV: 8 -0.114983308678E+03 -0.13809E-03 -0.12260E-04 232 0.532E-02 0.178E-02
DAV: 9 -0.114983402038E+03 -0.93360E-04 -0.36830E-05 272 0.305E-02 0.116E-02
DAV: 10 -0.114983592987E+03 -0.19095E-03 -0.45516E-05 208 0.365E-02 0.900E-03
DAV: 11 -0.114983790010E+03 -0.19702E-03 -0.26156E-05 240 0.297E-02 0.866E-03
DAV: 12 -0.114983903622E+03 -0.11361E-03 -0.18322E-05 256 0.178E-02 0.493E-03
DAV: 13 -0.114983978123E+03 -0.74500E-04 -0.35280E-06 208 0.690E-03 0.229E-03
DAV: 14 -0.114984046373E+03 -0.68250E-04 -0.36396E-06 192 0.561E-03 0.177E-03
DAV: 15 -0.114984083754E+03 -0.37381E-04 -0.12335E-06 224 0.414E-03 0.104E-03
DAV: 16 -0.114984119961E+03 -0.36208E-04 -0.15977E-06 176 0.378E-03 0.677E-04
DAV: 17 -0.114984133477E+03 -0.13516E-04 -0.60459E-07 224 0.268E-03 0.439E-04
DAV: 18 -0.114984149037E+03 -0.15560E-04 -0.60834E-07 176 0.230E-03 0.591E-04
DAV: 19 -0.114984154070E+03 -0.50330E-05 -0.17677E-07 224 0.123E-03
53 F= -.11498415E+03 E0= -.11498808E+03 d E =-.138375E+00 mag= -0.0000
curvature: -2.01 expect dE=-0.178E+01 dE for cont linesearch -0.491E-02
trial: gam= 2.51023 g(F)= 0.889E+00 g(S)= 0.000E+00 ort =-0.708E-01 (trialstep = 0.622E-01)
search vector abs. value= 0.134E+02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115011221072E+03 -0.27072E-01 -0.70919E+00 208 0.106E+01 0.543E-01
DAV: 2 -0.115023996149E+03 -0.12775E-01 -0.16055E-01 224 0.136E+00 0.315E-01
DAV: 3 -0.115023606505E+03 0.38964E-03 -0.33537E-03 288 0.244E-01 0.195E-01
DAV: 4 -0.115024088290E+03 -0.48178E-03 -0.32827E-03 256 0.263E-01 0.508E-02
DAV: 5 -0.115024093737E+03 -0.54473E-05 -0.79806E-04 272 0.116E-01 0.329E-02
DAV: 6 -0.115024099607E+03 -0.58697E-05 -0.11535E-04 272 0.378E-02 0.174E-02
DAV: 7 -0.115024102695E+03 -0.30889E-05 -0.78590E-06 224 0.127E-02
54 F= -.11502410E+03 E0= -.11502802E+03 d E =-.399486E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.039949 1 .order -0.040027 -0.044253 -0.035800
step: 0.2487(harm= 0.3255) dis= 0.06206 next Energy= -115.099990 (dE=-0.116E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.114962265053E+03 0.61835E-01 -0.63466E+01 208 0.318E+01 0.173E+00
DAV: 2 -0.115098571356E+03 -0.13631E+00 -0.16765E+00 232 0.437E+00 0.103E+00
DAV: 3 -0.115090372162E+03 0.81992E-02 -0.39449E-02 288 0.856E-01 0.645E-01
DAV: 4 -0.115092258726E+03 -0.18866E-02 -0.49115E-02 264 0.988E-01 0.237E-01
DAV: 5 -0.115091681498E+03 0.57723E-03 -0.10888E-02 272 0.426E-01 0.125E-01
DAV: 6 -0.115091777186E+03 -0.95688E-04 -0.23593E-03 240 0.172E-01 0.513E-02
DAV: 7 -0.115091810300E+03 -0.33115E-04 -0.15007E-04 256 0.527E-02 0.350E-02
DAV: 8 -0.115091915335E+03 -0.10503E-03 -0.72001E-05 248 0.381E-02 0.148E-02
DAV: 9 -0.115091969781E+03 -0.54446E-04 -0.19707E-05 256 0.219E-02 0.930E-03
DAV: 10 -0.115092085250E+03 -0.11547E-03 -0.34240E-05 224 0.259E-02 0.743E-03
DAV: 11 -0.115092205476E+03 -0.12023E-03 -0.11145E-05 200 0.195E-02 0.786E-03
DAV: 12 -0.115092262749E+03 -0.57274E-04 -0.10277E-05 240 0.126E-02 0.506E-03
DAV: 13 -0.115092297240E+03 -0.34491E-04 -0.44479E-06 192 0.796E-03 0.192E-03
DAV: 14 -0.115092335716E+03 -0.38476E-04 -0.32227E-06 208 0.559E-03 0.146E-03
DAV: 15 -0.115092363079E+03 -0.27363E-04 -0.16601E-06 208 0.354E-03 0.196E-03
DAV: 16 -0.115092376126E+03 -0.13047E-04 -0.66921E-07 208 0.285E-03 0.115E-03
DAV: 17 -0.115092386383E+03 -0.10257E-04 -0.61974E-07 192 0.263E-03 0.367E-04
DAV: 18 -0.115092395557E+03 -0.91742E-05 -0.32436E-07 208 0.172E-03
55 F= -.11509240E+03 E0= -.11509629E+03 d E =-.108241E+00 mag= -0.0000
curvature: -2.81 expect dE=-0.177E+01 dE for cont linesearch -0.485E-02
ZBRENT: extrapolating
opt : 0.3157 next Energy= -115.097495 (dE=-0.113E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115082575332E+03 0.98111E-02 -0.82224E+00 208 0.114E+01 0.599E-01
DAV: 2 -0.115097124392E+03 -0.14549E-01 -0.18731E-01 224 0.148E+00 0.342E-01
DAV: 3 -0.115096675200E+03 0.44919E-03 -0.38784E-03 272 0.267E-01 0.211E-01
DAV: 4 -0.115097235276E+03 -0.56008E-03 -0.43032E-03 248 0.301E-01 0.612E-02
DAV: 5 -0.115097228314E+03 0.69623E-05 -0.10116E-03 272 0.129E-01 0.412E-02
DAV: 6 -0.115097225604E+03 0.27097E-05 -0.18565E-04 232 0.486E-02 0.192E-02
DAV: 7 -0.115097230232E+03 -0.46275E-05 -0.11918E-05 224 0.157E-02
56 F= -.11509723E+03 E0= -.11510112E+03 d E =-.113076E+00 mag= -0.0000
curvature: -2.96 expect dE=-0.219E+01 dE for cont linesearch -0.496E-05
trial: gam= 0.36868 g(F)= 0.740E+00 g(S)= 0.000E+00 ort =-0.474E-02 (trialstep = 0.113E+00)
search vector abs. value= 0.256E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115163499723E+03 -0.66274E-01 -0.41483E+00 216 0.809E+00 0.461E-01
DAV: 2 -0.115171295284E+03 -0.77956E-02 -0.10273E-01 256 0.111E+00 0.262E-01
DAV: 3 -0.115170947500E+03 0.34778E-03 -0.19484E-03 272 0.192E-01 0.163E-01
DAV: 4 -0.115171224735E+03 -0.27723E-03 -0.21053E-03 256 0.205E-01 0.425E-02
DAV: 5 -0.115171247603E+03 -0.22868E-04 -0.45395E-04 272 0.892E-02 0.300E-02
DAV: 6 -0.115171256764E+03 -0.91604E-05 -0.13076E-04 224 0.446E-02 0.163E-02
DAV: 7 -0.115171262735E+03 -0.59719E-05 -0.13107E-05 240 0.170E-02
57 F= -.11517126E+03 E0= -.11517514E+03 d E =-.740325E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.074033 1 .order -0.074021 -0.083378 -0.064663
step: 0.4515(harm= 0.5029) dis= 0.04522 next Energy= -115.282958 (dE=-0.186E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115205781261E+03 -0.34524E-01 -0.37183E+01 216 0.242E+01 0.144E+00
DAV: 2 -0.115284979706E+03 -0.79198E-01 -0.10076E+00 264 0.345E+00 0.816E-01
DAV: 3 -0.115279271524E+03 0.57082E-02 -0.21415E-02 272 0.644E-01 0.518E-01
DAV: 4 -0.115279749611E+03 -0.47809E-03 -0.25862E-02 248 0.709E-01 0.163E-01
DAV: 5 -0.115279735506E+03 0.14106E-04 -0.52147E-03 288 0.312E-01 0.106E-01
DAV: 6 -0.115279797532E+03 -0.62026E-04 -0.19216E-03 240 0.173E-01 0.520E-02
DAV: 7 -0.115279828501E+03 -0.30969E-04 -0.18128E-04 256 0.601E-02 0.312E-02
DAV: 8 -0.115279986428E+03 -0.15793E-03 -0.14981E-04 208 0.481E-02 0.156E-02
DAV: 9 -0.115280060957E+03 -0.74529E-04 -0.15965E-05 224 0.215E-02 0.135E-02
DAV: 10 -0.115280198499E+03 -0.13754E-03 -0.35876E-05 192 0.317E-02 0.579E-03
DAV: 11 -0.115280304221E+03 -0.10572E-03 -0.18190E-05 240 0.184E-02 0.773E-03
DAV: 12 -0.115280479256E+03 -0.17504E-03 -0.13459E-05 184 0.166E-02 0.584E-03
DAV: 13 -0.115280537222E+03 -0.57966E-04 -0.76304E-06 240 0.986E-03 0.301E-03
DAV: 14 -0.115280603097E+03 -0.65875E-04 -0.54924E-06 176 0.784E-03 0.152E-03
DAV: 15 -0.115280643967E+03 -0.40870E-04 -0.22233E-06 224 0.410E-03 0.182E-03
DAV: 16 -0.115280669632E+03 -0.25665E-04 -0.13538E-06 192 0.359E-03 0.650E-04
DAV: 17 -0.115280682076E+03 -0.12444E-04 -0.85901E-07 224 0.296E-03 0.828E-04
DAV: 18 -0.115280691183E+03 -0.91064E-05 -0.34770E-07 176 0.172E-03
58 F= -.11528069E+03 E0= -.11528456E+03 d E =-.183461E+00 mag= -0.0000
curvature: -0.86 expect dE=-0.326E+00 dE for cont linesearch -0.173E-02
trial: gam= 0.45628 g(F)= 0.380E+00 g(S)= 0.000E+00 ort = 0.719E-01 (trialstep = 0.181E+00)
search vector abs. value= 0.980E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115337383535E+03 -0.56701E-01 -0.34352E+00 216 0.749E+00 0.433E-01
DAV: 2 -0.115343372602E+03 -0.59891E-02 -0.82360E-02 232 0.998E-01 0.262E-01
DAV: 3 -0.115342806992E+03 0.56561E-03 -0.24060E-03 272 0.207E-01 0.165E-01
DAV: 4 -0.115342941987E+03 -0.13500E-03 -0.21235E-03 240 0.196E-01 0.492E-02
DAV: 5 -0.115342951301E+03 -0.93135E-05 -0.43517E-04 272 0.953E-02 0.230E-02
DAV: 6 -0.115342966448E+03 -0.15147E-04 -0.10866E-04 224 0.395E-02 0.162E-02
DAV: 7 -0.115342965918E+03 0.52918E-06 -0.97889E-06 224 0.171E-02
59 F= -.11534297E+03 E0= -.11534683E+03 d E =-.622747E-01 mag= -0.0000
trial-energy change: -0.062275 1 .order -0.062194 -0.074591 -0.049797
step: 0.5434(harm= 0.5434) dis= 0.03044 next Energy= -115.392891 (dE=-0.112E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115367103889E+03 -0.24137E-01 -0.13864E+01 208 0.151E+01 0.897E-01
DAV: 2 -0.115392396058E+03 -0.25292E-01 -0.34657E-01 232 0.205E+00 0.540E-01
DAV: 3 -0.115389714314E+03 0.26817E-02 -0.10264E-02 264 0.431E-01 0.340E-01
DAV: 4 -0.115389886902E+03 -0.17259E-03 -0.99173E-03 256 0.424E-01 0.105E-01
DAV: 5 -0.115389899266E+03 -0.12363E-04 -0.20308E-03 272 0.205E-01 0.491E-02
DAV: 6 -0.115389980329E+03 -0.81063E-04 -0.53061E-04 240 0.877E-02 0.347E-02
DAV: 7 -0.115389980584E+03 -0.25448E-06 -0.56764E-05 272 0.378E-02
60 F= -.11538998E+03 E0= -.11539385E+03 d E =-.109289E+00 mag= -0.0000
curvature: -0.64 expect dE=-0.376E+00 dE for cont linesearch -0.275E-03
trial: gam= 1.73160 g(F)= 0.583E+00 g(S)= 0.000E+00 ort =-0.205E-01 (trialstep = 0.719E-01)
search vector abs. value= 0.345E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115424493528E+03 -0.34513E-01 -0.16880E+00 208 0.520E+00 0.300E-01
DAV: 2 -0.115427226939E+03 -0.27334E-02 -0.38320E-02 224 0.672E-01 0.178E-01
DAV: 3 -0.115427034424E+03 0.19252E-03 -0.10170E-03 320 0.140E-01 0.107E-01
DAV: 4 -0.115427212870E+03 -0.17845E-03 -0.10348E-03 240 0.141E-01 0.301E-02
DAV: 5 -0.115427226705E+03 -0.13835E-04 -0.22820E-04 272 0.659E-02 0.163E-02
DAV: 6 -0.115427250075E+03 -0.23370E-04 -0.43289E-05 240 0.238E-02 0.938E-03
DAV: 7 -0.115427260019E+03 -0.99446E-05 -0.39154E-06 224 0.994E-03
61 F= -.11542726E+03 E0= -.11543113E+03 d E =-.372794E-01 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.037279 1 .order -0.037185 -0.039355 -0.035015
step: 0.2876(harm= 0.6520) dis= 0.03020 next Energy= -115.518043 (dE=-0.128E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115488281702E+03 -0.61032E-01 -0.15168E+01 208 0.156E+01 0.914E-01
DAV: 2 -0.115514599775E+03 -0.26318E-01 -0.36234E-01 224 0.207E+00 0.558E-01
DAV: 3 -0.115512281857E+03 0.23179E-02 -0.10306E-02 304 0.454E-01 0.341E-01
DAV: 4 -0.115513293963E+03 -0.10121E-02 -0.11755E-02 272 0.473E-01 0.108E-01
DAV: 5 -0.115513187254E+03 0.10671E-03 -0.24874E-03 272 0.216E-01 0.555E-02
DAV: 6 -0.115513248850E+03 -0.61595E-04 -0.60236E-04 256 0.894E-02 0.294E-02
DAV: 7 -0.115513254875E+03 -0.60255E-05 -0.58184E-05 272 0.348E-02
62 F= -.11551325E+03 E0= -.11551712E+03 d E =-.123274E+00 mag= -0.0000
curvature: -1.24 expect dE=-0.508E+00 dE for cont linesearch -0.350E-01
ZBRENT: increasing intervall
opt : 0.7190 next Energy= -115.572082 (dE=-0.182E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115462195411E+03 0.51053E-01 -0.60294E+01 208 0.311E+01 0.192E+00
DAV: 2 -0.115583664110E+03 -0.12147E+00 -0.16292E+00 256 0.437E+00 0.118E+00
DAV: 3 -0.115570874469E+03 0.12790E-01 -0.48800E-02 264 0.985E-01 0.731E-01
DAV: 4 -0.115572695467E+03 -0.18210E-02 -0.66473E-02 272 0.111E+00 0.276E-01
DAV: 5 -0.115571776438E+03 0.91903E-03 -0.12230E-02 272 0.469E-01 0.153E-01
DAV: 6 -0.115571947309E+03 -0.17087E-03 -0.46438E-03 256 0.251E-01 0.618E-02
DAV: 7 -0.115571963864E+03 -0.16554E-04 -0.34169E-04 272 0.791E-02 0.365E-02
DAV: 8 -0.115572078967E+03 -0.11510E-03 -0.15219E-04 240 0.463E-02 0.206E-02
DAV: 9 -0.115572140830E+03 -0.61864E-04 -0.17425E-05 240 0.211E-02 0.122E-02
DAV: 10 -0.115572234284E+03 -0.93454E-04 -0.34716E-05 224 0.239E-02 0.508E-03
DAV: 11 -0.115572293506E+03 -0.59222E-04 -0.46852E-06 224 0.109E-02 0.362E-03
DAV: 12 -0.115572413368E+03 -0.11986E-03 -0.11987E-05 192 0.138E-02 0.267E-03
DAV: 13 -0.115572458609E+03 -0.45241E-04 -0.43485E-06 224 0.773E-03 0.165E-03
DAV: 14 -0.115572499647E+03 -0.41037E-04 -0.30375E-06 192 0.561E-03 0.178E-03
DAV: 15 -0.115572517784E+03 -0.18137E-04 -0.97443E-07 240 0.345E-03 0.118E-03
DAV: 16 -0.115572535117E+03 -0.17333E-04 -0.13073E-06 192 0.394E-03 0.105E-03
DAV: 17 -0.115572541465E+03 -0.63480E-05 -0.37648E-07 224 0.217E-03
63 F= -.11557254E+03 E0= -.11557641E+03 d E =-.182561E+00 mag= 0.0000
curvature: -2.09 expect dE=-0.142E+01 dE for cont linesearch -0.865E-03
trial: gam= 0.83235 g(F)= 0.679E+00 g(S)= 0.000E+00 ort =-0.378E-01 (trialstep = 0.201E+00)
search vector abs. value= 0.301E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115660487204E+03 -0.87952E-01 -0.11287E+01 208 0.135E+01 0.825E-01
DAV: 2 -0.115676120202E+03 -0.15633E-01 -0.25578E-01 248 0.179E+00 0.531E-01
DAV: 3 -0.115673798643E+03 0.23216E-02 -0.85002E-03 304 0.419E-01 0.326E-01
DAV: 4 -0.115674547944E+03 -0.74930E-03 -0.91436E-03 224 0.419E-01 0.973E-02
DAV: 5 -0.115674508356E+03 0.39588E-04 -0.19453E-03 304 0.185E-01 0.496E-02
DAV: 6 -0.115674540221E+03 -0.31865E-04 -0.45774E-04 240 0.753E-02 0.254E-02
DAV: 7 -0.115674555734E+03 -0.15513E-04 -0.50723E-05 272 0.327E-02 0.147E-02
DAV: 8 -0.115674599207E+03 -0.43473E-04 -0.22238E-05 256 0.190E-02 0.975E-03
DAV: 9 -0.115674622900E+03 -0.23693E-04 -0.58616E-06 224 0.125E-02 0.473E-03
DAV: 10 -0.115674666610E+03 -0.43710E-04 -0.12151E-05 208 0.147E-02 0.395E-03
DAV: 11 -0.115674699017E+03 -0.32406E-04 -0.29134E-06 224 0.804E-03 0.365E-03
DAV: 12 -0.115674728928E+03 -0.29911E-04 -0.30850E-06 208 0.738E-03 0.120E-03
DAV: 13 -0.115674750630E+03 -0.21702E-04 -0.24770E-06 208 0.564E-03 0.120E-03
DAV: 14 -0.115674760761E+03 -0.10132E-04 -0.88487E-07 240 0.352E-03 0.859E-04
DAV: 15 -0.115674771164E+03 -0.10403E-04 -0.69624E-07 192 0.259E-03 0.355E-04
DAV: 16 -0.115674776663E+03 -0.54985E-05 -0.26346E-07 208 0.142E-03
64 F= -.11567478E+03 E0= -.11567865E+03 d E =-.102235E+00 mag= -0.0000
trial-energy change: -0.102235 1 .order -0.102204 -0.130401 -0.074006
step: 0.4655(harm= 0.4655) dis= 0.03860 next Energy= -115.723304 (dE=-0.151E+00)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115697241877E+03 -0.22471E-01 -0.19366E+01 208 0.177E+01 0.109E+00
DAV: 2 -0.115725623403E+03 -0.28382E-01 -0.45148E-01 232 0.239E+00 0.698E-01
DAV: 3 -0.115721536622E+03 0.40868E-02 -0.15582E-02 304 0.561E-01 0.434E-01
DAV: 4 -0.115722406164E+03 -0.86954E-03 -0.17562E-02 240 0.586E-01 0.135E-01
DAV: 5 -0.115722302758E+03 0.10341E-03 -0.36957E-03 288 0.255E-01 0.734E-02
DAV: 6 -0.115722350674E+03 -0.47916E-04 -0.10722E-03 240 0.117E-01 0.353E-02
DAV: 7 -0.115722369768E+03 -0.19094E-04 -0.11102E-04 272 0.479E-02 0.196E-02
DAV: 8 -0.115722436306E+03 -0.66538E-04 -0.46091E-05 240 0.271E-02 0.136E-02
DAV: 9 -0.115722472234E+03 -0.35928E-04 -0.10597E-05 240 0.164E-02 0.684E-03
DAV: 10 -0.115722532653E+03 -0.60419E-04 -0.18351E-05 208 0.177E-02 0.441E-03
DAV: 11 -0.115722585499E+03 -0.52845E-04 -0.36210E-06 208 0.966E-03 0.457E-03
DAV: 12 -0.115722638275E+03 -0.52776E-04 -0.48779E-06 192 0.958E-03 0.211E-03
DAV: 13 -0.115722668389E+03 -0.30114E-04 -0.42691E-06 224 0.744E-03 0.155E-03
DAV: 14 -0.115722683044E+03 -0.14654E-04 -0.96510E-07 224 0.341E-03 0.152E-03
DAV: 15 -0.115722699284E+03 -0.16240E-04 -0.85998E-07 184 0.267E-03 0.900E-04
DAV: 16 -0.115722703685E+03 -0.44013E-05 -0.33895E-07 240 0.203E-03
65 F= -.11572270E+03 E0= -.11572658E+03 d E =-.150162E+00 mag= 0.0000
curvature: -1.08 expect dE=-0.417E+00 dE for cont linesearch -0.144E-04
trial: gam= 0.53657 g(F)= 0.386E+00 g(S)= 0.000E+00 ort =-0.633E-02 (trialstep = 0.254E+00)
search vector abs. value= 0.124E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115779523481E+03 -0.56824E-01 -0.74846E+00 208 0.112E+01 0.716E-01
DAV: 2 -0.115790958640E+03 -0.11435E-01 -0.17913E-01 256 0.151E+00 0.448E-01
DAV: 3 -0.115788986510E+03 0.19721E-02 -0.56710E-03 288 0.348E-01 0.270E-01
DAV: 4 -0.115789416015E+03 -0.42951E-03 -0.75328E-03 256 0.387E-01 0.848E-02
DAV: 5 -0.115789386979E+03 0.29036E-04 -0.15100E-03 272 0.159E-01 0.527E-02
DAV: 6 -0.115789396713E+03 -0.97339E-05 -0.34744E-04 256 0.668E-02 0.233E-02
DAV: 7 -0.115789410831E+03 -0.14118E-04 -0.24613E-05 256 0.227E-02 0.136E-02
DAV: 8 -0.115789440970E+03 -0.30139E-04 -0.91830E-06 176 0.130E-02 0.529E-03
DAV: 9 -0.115789465454E+03 -0.24484E-04 -0.30642E-06 224 0.678E-03 0.299E-03
DAV: 10 -0.115789498512E+03 -0.33058E-04 -0.47984E-06 192 0.816E-03 0.239E-03
DAV: 11 -0.115789516865E+03 -0.18353E-04 -0.18896E-06 224 0.517E-03 0.282E-03
DAV: 12 -0.115789533502E+03 -0.16637E-04 -0.12828E-06 192 0.423E-03 0.139E-03
DAV: 13 -0.115789548208E+03 -0.14706E-04 -0.15429E-06 208 0.396E-03 0.746E-04
DAV: 14 -0.115789555477E+03 -0.72691E-05 -0.48283E-07 224 0.242E-03
66 F= -.11578956E+03 E0= -.11579343E+03 d E =-.668518E-01 mag= -0.0000
trial-energy change: -0.066852 1 .order -0.066734 -0.097188 -0.036279
step: 0.4056(harm= 0.4056) dis= 0.02512 next Energy= -115.800242 (dE=-0.775E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115796605471E+03 -0.70573E-02 -0.26561E+00 208 0.667E+00 0.420E-01
DAV: 2 -0.115800541987E+03 -0.39365E-02 -0.63208E-02 256 0.898E-01 0.267E-01
DAV: 3 -0.115799848217E+03 0.69377E-03 -0.19866E-03 264 0.206E-01 0.161E-01
DAV: 4 -0.115800057673E+03 -0.20946E-03 -0.26024E-03 256 0.226E-01 0.501E-02
DAV: 5 -0.115800047667E+03 0.10006E-04 -0.52026E-04 256 0.938E-02 0.305E-02
DAV: 6 -0.115800051524E+03 -0.38573E-05 -0.11840E-04 288 0.390E-02 0.141E-02
DAV: 7 -0.115800057333E+03 -0.58086E-05 -0.78489E-06 208 0.132E-02
67 F= -.11580006E+03 E0= -.11580393E+03 d E =-.773536E-01 mag= -0.0000
curvature: -0.66 expect dE=-0.165E+00 dE for cont linesearch -0.819E-05
trial: gam= 0.66221 g(F)= 0.250E+00 g(S)= 0.000E+00 ort =-0.393E-02 (trialstep = 0.284E+00)
search vector abs. value= 0.790E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115847225440E+03 -0.47174E-01 -0.57195E+00 216 0.984E+00 0.683E-01
DAV: 2 -0.115855982121E+03 -0.87567E-02 -0.14300E-01 256 0.134E+00 0.375E-01
DAV: 3 -0.115854582435E+03 0.13997E-02 -0.47460E-03 272 0.325E-01 0.225E-01
DAV: 4 -0.115855114758E+03 -0.53232E-03 -0.51936E-03 272 0.325E-01 0.684E-02
DAV: 5 -0.115855164572E+03 -0.49815E-04 -0.10322E-03 256 0.126E-01 0.486E-02
DAV: 6 -0.115855170553E+03 -0.59812E-05 -0.27826E-04 240 0.584E-02 0.221E-02
DAV: 7 -0.115855176011E+03 -0.54575E-05 -0.22772E-05 256 0.218E-02
68 F= -.11585518E+03 E0= -.11585905E+03 d E =-.551187E-01 mag= -0.0000
trial-energy change: -0.055119 1 .order -0.055133 -0.070264 -0.040002
step: 0.6604(harm= 0.6604) dis= 0.03565 next Energy= -115.881628 (dE=-0.816E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115867487691E+03 -0.12317E-01 -0.99977E+00 224 0.130E+01 0.909E-01
DAV: 2 -0.115883059122E+03 -0.15571E-01 -0.25247E-01 248 0.178E+00 0.497E-01
DAV: 3 -0.115880613481E+03 0.24456E-02 -0.88272E-03 288 0.443E-01 0.301E-01
DAV: 4 -0.115881337641E+03 -0.72416E-03 -0.98287E-03 256 0.448E-01 0.960E-02
DAV: 5 -0.115881391339E+03 -0.53698E-04 -0.19747E-03 272 0.174E-01 0.681E-02
DAV: 6 -0.115881401510E+03 -0.10171E-04 -0.60773E-04 224 0.862E-02 0.300E-02
DAV: 7 -0.115881412100E+03 -0.10590E-04 -0.48592E-05 272 0.320E-02 0.176E-02
DAV: 8 -0.115881449713E+03 -0.37613E-04 -0.22252E-05 216 0.187E-02 0.729E-03
DAV: 9 -0.115881475792E+03 -0.26079E-04 -0.23958E-06 224 0.921E-03 0.499E-03
DAV: 10 -0.115881513698E+03 -0.37906E-04 -0.57969E-06 176 0.106E-02 0.231E-03
DAV: 11 -0.115881532474E+03 -0.18775E-04 -0.14224E-06 224 0.523E-03 0.199E-03
DAV: 12 -0.115881577162E+03 -0.44688E-04 -0.35759E-06 192 0.672E-03 0.215E-03
DAV: 13 -0.115881590181E+03 -0.13020E-04 -0.13035E-06 240 0.439E-03 0.144E-03
DAV: 14 -0.115881604707E+03 -0.14526E-04 -0.12888E-06 176 0.443E-03 0.101E-03
DAV: 15 -0.115881615687E+03 -0.10980E-04 -0.73956E-07 224 0.302E-03 0.775E-04
DAV: 16 -0.115881620902E+03 -0.52154E-05 -0.32443E-07 208 0.198E-03
69 F= -.11588162E+03 E0= -.11588549E+03 d E =-.815636E-01 mag= 0.0000
curvature: -1.06 expect dE=-0.200E+00 dE for cont linesearch -0.139E-05
trial: gam= 0.78640 g(F)= 0.189E+00 g(S)= 0.000E+00 ort =-0.102E-02 (trialstep = 0.360E+00)
search vector abs. value= 0.676E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115925038667E+03 -0.43423E-01 -0.65961E+00 208 0.104E+01 0.616E-01
DAV: 2 -0.115933894444E+03 -0.88558E-02 -0.14061E-01 248 0.134E+00 0.403E-01
DAV: 3 -0.115932651124E+03 0.12433E-02 -0.51344E-03 256 0.317E-01 0.237E-01
DAV: 4 -0.115933303749E+03 -0.65262E-03 -0.57880E-03 256 0.315E-01 0.818E-02
DAV: 5 -0.115933233404E+03 0.70345E-04 -0.11349E-03 288 0.149E-01 0.399E-02
DAV: 6 -0.115933256540E+03 -0.23135E-04 -0.32704E-04 240 0.657E-02 0.209E-02
DAV: 7 -0.115933258893E+03 -0.23536E-05 -0.27649E-05 256 0.256E-02
70 F= -.11593326E+03 E0= -.11593713E+03 d E =-.516380E-01 mag= 0.0000
trial-energy change: -0.051638 1 .order -0.051590 -0.067706 -0.035474
step: 0.7555(harm= 0.7555) dis= 0.04013 next Energy= -115.952732 (dE=-0.711E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115942474810E+03 -0.92183E-02 -0.79959E+00 208 0.115E+01 0.682E-01
DAV: 2 -0.115953356418E+03 -0.10882E-01 -0.17267E-01 248 0.149E+00 0.446E-01
DAV: 3 -0.115951833709E+03 0.15227E-02 -0.63513E-03 264 0.351E-01 0.263E-01
DAV: 4 -0.115952567739E+03 -0.73403E-03 -0.72297E-03 248 0.351E-01 0.915E-02
DAV: 5 -0.115952482763E+03 0.84976E-04 -0.13832E-03 272 0.164E-01 0.461E-02
DAV: 6 -0.115952516573E+03 -0.33810E-04 -0.43027E-04 224 0.758E-02 0.230E-02
DAV: 7 -0.115952526297E+03 -0.97243E-05 -0.34260E-05 272 0.283E-02
71 F= -.11595253E+03 E0= -.11595640E+03 d E =-.709054E-01 mag= 0.0000
curvature: -1.36 expect dE=-0.202E+00 dE for cont linesearch -0.526E-05
trial: gam= 0.79094 g(F)= 0.149E+00 g(S)= 0.000E+00 ort =-0.162E-02 (trialstep = 0.439E+00)
search vector abs. value= 0.569E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115985185013E+03 -0.32668E-01 -0.80827E+00 208 0.115E+01 0.726E-01
DAV: 2 -0.115996257623E+03 -0.11073E-01 -0.18837E-01 232 0.155E+00 0.443E-01
DAV: 3 -0.115994996893E+03 0.12607E-02 -0.76644E-03 304 0.362E-01 0.263E-01
DAV: 4 -0.115995664950E+03 -0.66806E-03 -0.56161E-03 248 0.311E-01 0.840E-02
DAV: 5 -0.115995658880E+03 0.60694E-05 -0.10501E-03 288 0.133E-01 0.417E-02
DAV: 6 -0.115995679300E+03 -0.20420E-04 -0.25465E-04 240 0.584E-02 0.210E-02
DAV: 7 -0.115995693053E+03 -0.13753E-04 -0.28170E-05 240 0.224E-02 0.100E-02
DAV: 8 -0.115995720660E+03 -0.27607E-04 -0.82281E-06 192 0.112E-02 0.446E-03
DAV: 9 -0.115995738788E+03 -0.18128E-04 -0.25240E-06 208 0.687E-03 0.225E-03
DAV: 10 -0.115995760622E+03 -0.21834E-04 -0.31705E-06 192 0.691E-03 0.191E-03
DAV: 11 -0.115995773988E+03 -0.13366E-04 -0.99731E-07 224 0.387E-03 0.164E-03
DAV: 12 -0.115995793299E+03 -0.19311E-04 -0.15822E-06 184 0.487E-03 0.552E-04
DAV: 13 -0.115995802641E+03 -0.93428E-05 -0.88180E-07 240 0.338E-03
72 F= -.11599580E+03 E0= -.11599967E+03 d E =-.432763E-01 mag= -0.0000
trial-energy change: -0.043276 1 .order -0.042993 -0.064774 -0.021213
step: 0.6410(harm= 0.6525) dis= 0.03017 next Energy= -116.000717 (dE=-0.482E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.115998665589E+03 -0.28723E-02 -0.17175E+00 208 0.530E+00 0.336E-01
DAV: 2 -0.116000909064E+03 -0.22435E-02 -0.39313E-02 216 0.709E-01 0.204E-01
DAV: 3 -0.116000658125E+03 0.25094E-03 -0.16355E-03 272 0.168E-01 0.120E-01
DAV: 4 -0.116000802282E+03 -0.14416E-03 -0.10758E-03 248 0.136E-01 0.374E-02
DAV: 5 -0.116000802348E+03 -0.66223E-07 -0.20210E-04 288 0.583E-02 0.180E-02
DAV: 6 -0.116000805206E+03 -0.28586E-05 -0.45145E-05 224 0.245E-02
73 F= -.11600081E+03 E0= -.11600468E+03 d E =-.482789E-01 mag= -0.0000
curvature: -1.25 expect dE=-0.164E+00 dE for cont linesearch -0.277E-05
trial: gam= 0.85823 g(F)= 0.131E+00 g(S)= 0.000E+00 ort = 0.112E-02 (trialstep = 0.479E+00)
search vector abs. value= 0.552E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116012335925E+03 -0.11534E-01 -0.10952E+01 216 0.134E+01 0.816E-01
DAV: 2 -0.116030555102E+03 -0.18219E-01 -0.28024E-01 232 0.186E+00 0.510E-01
DAV: 3 -0.116028462517E+03 0.20926E-02 -0.87003E-03 272 0.412E-01 0.324E-01
DAV: 4 -0.116029239490E+03 -0.77697E-03 -0.10571E-02 240 0.425E-01 0.110E-01
DAV: 5 -0.116029178869E+03 0.60621E-04 -0.20481E-03 288 0.190E-01 0.564E-02
DAV: 6 -0.116029215142E+03 -0.36273E-04 -0.73107E-04 224 0.956E-02 0.320E-02
DAV: 7 -0.116029211628E+03 0.35144E-05 -0.12017E-04 288 0.459E-02 0.132E-02
DAV: 8 -0.116029229734E+03 -0.18106E-04 -0.20177E-05 208 0.169E-02 0.846E-03
DAV: 9 -0.116029239283E+03 -0.95494E-05 -0.20009E-06 208 0.644E-03
74 F= -.11602924E+03 E0= -.11603311E+03 d E =-.284341E-01 mag= -0.0000
trial-energy change: -0.028434 1 .order -0.028729 -0.063295 0.005836
step: 0.4378(harm= 0.4388) dis= 0.01750 next Energy= -116.029492 (dE=-0.287E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116029387638E+03 -0.15790E-03 -0.81825E-02 232 0.116E+00 0.695E-02
DAV: 2 -0.116029523607E+03 -0.13597E-03 -0.19533E-03 272 0.156E-01 0.426E-02
DAV: 3 -0.116029514733E+03 0.88732E-05 -0.55942E-05 256 0.327E-02
75 F= -.11602951E+03 E0= -.11603338E+03 d E =-.287095E-01 mag= -0.0000
curvature: -0.92 expect dE=-0.112E+00 dE for cont linesearch -0.109E-06
trial: gam= 0.93834 g(F)= 0.123E+00 g(S)= 0.000E+00 ort =-0.256E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.608E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116046749980E+03 -0.17226E-01 -0.11034E+01 216 0.135E+01 0.790E-01
DAV: 2 -0.116066716067E+03 -0.19966E-01 -0.28511E-01 248 0.186E+00 0.463E-01
DAV: 3 -0.116065217535E+03 0.14985E-02 -0.67583E-03 240 0.370E-01 0.290E-01
DAV: 4 -0.116066021952E+03 -0.80442E-03 -0.10129E-02 256 0.448E-01 0.101E-01
DAV: 5 -0.116065988274E+03 0.33678E-04 -0.20375E-03 272 0.183E-01 0.813E-02
DAV: 6 -0.116065912389E+03 0.75885E-04 -0.63379E-04 256 0.925E-02 0.297E-02
DAV: 7 -0.116065919520E+03 -0.71312E-05 -0.64562E-05 240 0.335E-02
76 F= -.11606592E+03 E0= -.11606979E+03 d E =-.364048E-01 mag= -0.0000
trial-energy change: -0.036405 1 .order -0.036824 -0.052292 -0.021355
step: 0.7736(harm= 0.7227) dis= 0.03152 next Energy= -116.074339 (dE=-0.448E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116060347273E+03 0.55651E-02 -0.72031E+00 216 0.109E+01 0.639E-01
DAV: 2 -0.116073233683E+03 -0.12886E-01 -0.18454E-01 256 0.149E+00 0.372E-01
DAV: 3 -0.116072280450E+03 0.95323E-03 -0.42897E-03 232 0.295E-01 0.232E-01
DAV: 4 -0.116072813306E+03 -0.53286E-03 -0.63643E-03 232 0.354E-01 0.791E-02
DAV: 5 -0.116072805697E+03 0.76083E-05 -0.12718E-03 288 0.145E-01 0.652E-02
DAV: 6 -0.116072766839E+03 0.38858E-04 -0.39446E-04 256 0.733E-02 0.242E-02
DAV: 7 -0.116072783955E+03 -0.17116E-04 -0.44279E-05 240 0.276E-02 0.113E-02
DAV: 8 -0.116072816322E+03 -0.32367E-04 -0.13456E-05 200 0.150E-02 0.408E-03
DAV: 9 -0.116072840638E+03 -0.24316E-04 -0.34955E-06 192 0.802E-03 0.191E-03
DAV: 10 -0.116072864096E+03 -0.23458E-04 -0.25524E-06 208 0.573E-03 0.190E-03
DAV: 11 -0.116072884876E+03 -0.20780E-04 -0.10992E-06 192 0.396E-03 0.107E-03
DAV: 12 -0.116072913954E+03 -0.29079E-04 -0.24329E-06 192 0.509E-03 0.133E-03
DAV: 13 -0.116072922879E+03 -0.89251E-05 -0.81012E-07 224 0.340E-03
77 F= -.11607292E+03 E0= -.11607679E+03 d E =-.434081E-01 mag= 0.0000
curvature: -1.74 expect dE=-0.250E+00 dE for cont linesearch -0.223E-03
trial: gam= 1.19489 g(F)= 0.143E+00 g(S)= 0.000E+00 ort =-0.882E-02 (trialstep = 0.305E+00)
search vector abs. value= 0.991E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116093682388E+03 -0.20768E-01 -0.79767E+00 216 0.114E+01 0.695E-01
DAV: 2 -0.116106579119E+03 -0.12897E-01 -0.19261E-01 240 0.151E+00 0.395E-01
DAV: 3 -0.116105773470E+03 0.80565E-03 -0.50364E-03 272 0.312E-01 0.242E-01
DAV: 4 -0.116106505424E+03 -0.73195E-03 -0.67272E-03 240 0.345E-01 0.871E-02
DAV: 5 -0.116106420908E+03 0.84515E-04 -0.12845E-03 288 0.146E-01 0.624E-02
DAV: 6 -0.116106390650E+03 0.30259E-04 -0.42833E-04 240 0.728E-02 0.217E-02
DAV: 7 -0.116106399222E+03 -0.85728E-05 -0.30858E-05 240 0.241E-02
78 F= -.11610640E+03 E0= -.11611027E+03 d E =-.334763E-01 mag= -0.0000
trial-energy change: -0.033476 1 .order -0.033573 -0.040502 -0.026645
step: 0.9832(harm= 0.8915) dis= 0.05497 next Energy= -116.134954 (dE=-0.620E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116062294425E+03 0.44096E-01 -0.39162E+01 232 0.253E+01 0.159E+00
DAV: 2 -0.116134050855E+03 -0.71756E-01 -0.10485E+00 232 0.350E+00 0.910E-01
DAV: 3 -0.116127677651E+03 0.63732E-02 -0.29157E-02 232 0.754E-01 0.564E-01
DAV: 4 -0.116130706037E+03 -0.30284E-02 -0.42212E-02 248 0.842E-01 0.233E-01
DAV: 5 -0.116129978942E+03 0.72709E-03 -0.76629E-03 288 0.353E-01 0.151E-01
DAV: 6 -0.116129827692E+03 0.15125E-03 -0.26620E-03 240 0.180E-01 0.485E-02
DAV: 7 -0.116129879768E+03 -0.52076E-04 -0.16983E-04 240 0.554E-02 0.247E-02
DAV: 8 -0.116129966816E+03 -0.87048E-04 -0.51811E-05 224 0.294E-02 0.672E-03
DAV: 9 -0.116130015008E+03 -0.48192E-04 -0.10693E-05 208 0.142E-02 0.461E-03
DAV: 10 -0.116130061484E+03 -0.46476E-04 -0.41884E-06 176 0.705E-03 0.332E-03
DAV: 11 -0.116130098415E+03 -0.36931E-04 -0.29559E-06 224 0.661E-03 0.197E-03
DAV: 12 -0.116130162159E+03 -0.63744E-04 -0.61836E-06 176 0.844E-03 0.296E-03
DAV: 13 -0.116130178379E+03 -0.16219E-04 -0.18860E-06 224 0.515E-03 0.173E-03
DAV: 14 -0.116130197425E+03 -0.19046E-04 -0.18795E-06 176 0.454E-03 0.705E-04
DAV: 15 -0.116130209144E+03 -0.11719E-04 -0.90872E-07 224 0.316E-03 0.785E-04
DAV: 16 -0.116130217768E+03 -0.86239E-05 -0.45888E-07 176 0.202E-03
79 F= -.11613022E+03 E0= -.11613409E+03 d E =-.572949E-01 mag= -0.0000
curvature: -3.25 expect dE=-0.444E+00 dE for cont linesearch -0.939E-03
trial: gam= 0.85416 g(F)= 0.137E+00 g(S)= 0.000E+00 ort =-0.169E-01 (trialstep = 0.441E+00)
search vector abs. value= 0.831E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116149932747E+03 -0.19724E-01 -0.11098E+01 216 0.134E+01 0.806E-01
DAV: 2 -0.116165869226E+03 -0.15936E-01 -0.24020E-01 216 0.173E+00 0.495E-01
DAV: 3 -0.116164577592E+03 0.12916E-02 -0.75492E-03 240 0.369E-01 0.293E-01
DAV: 4 -0.116165681271E+03 -0.11037E-02 -0.69139E-03 240 0.340E-01 0.867E-02
DAV: 5 -0.116165613758E+03 0.67513E-04 -0.12886E-03 272 0.146E-01 0.450E-02
DAV: 6 -0.116165625063E+03 -0.11305E-04 -0.37413E-04 224 0.688E-02 0.220E-02
DAV: 7 -0.116165627622E+03 -0.25593E-05 -0.36441E-05 272 0.253E-02
80 F= -.11616563E+03 E0= -.11616950E+03 d E =-.354099E-01 mag= -0.0000
trial-energy change: -0.035410 1 .order -0.035377 -0.053928 -0.016825
step: 0.6405(harm= 0.6405) dis= 0.03839 next Energy= -116.169409 (dE=-0.392E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116166248452E+03 -0.62339E-03 -0.22887E+00 216 0.608E+00 0.367E-01
DAV: 2 -0.116169260850E+03 -0.30124E-02 -0.48633E-02 232 0.779E-01 0.222E-01
DAV: 3 -0.116169120851E+03 0.14000E-03 -0.15036E-03 232 0.165E-01 0.130E-01
DAV: 4 -0.116169442236E+03 -0.32138E-03 -0.13066E-03 232 0.149E-01 0.369E-02
DAV: 5 -0.116169436575E+03 0.56605E-05 -0.24315E-04 272 0.637E-02 0.202E-02
DAV: 6 -0.116169444192E+03 -0.76172E-05 -0.73409E-05 224 0.306E-02
81 F= -.11616944E+03 E0= -.11617331E+03 d E =-.392264E-01 mag= -0.0000
curvature: -2.17 expect dE=-0.369E+00 dE for cont linesearch -0.755E-07
trial: gam= 1.10774 g(F)= 0.170E+00 g(S)= 0.000E+00 ort =-0.170E-03 (trialstep = 0.336E+00)
search vector abs. value= 0.119E+01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116196448484E+03 -0.27012E-01 -0.92034E+00 216 0.121E+01 0.740E-01
DAV: 2 -0.116208822748E+03 -0.12374E-01 -0.18923E-01 240 0.155E+00 0.456E-01
DAV: 3 -0.116207385851E+03 0.14369E-02 -0.73396E-03 272 0.341E-01 0.261E-01
DAV: 4 -0.116208004954E+03 -0.61910E-03 -0.45566E-03 232 0.279E-01 0.720E-02
DAV: 5 -0.116208033591E+03 -0.28636E-04 -0.81959E-04 288 0.116E-01 0.358E-02
DAV: 6 -0.116208055304E+03 -0.21714E-04 -0.15709E-04 224 0.449E-02 0.203E-02
DAV: 7 -0.116208060750E+03 -0.54457E-05 -0.23363E-05 256 0.212E-02
82 F= -.11620806E+03 E0= -.11621193E+03 d E =-.386166E-01 mag= -0.0000
trial-energy change: -0.038617 1 .order -0.038601 -0.056914 -0.020289
step: 0.5220(harm= 0.5220) dis= 0.04213 next Energy= -116.213665 (dE=-0.442E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116210063310E+03 -0.20080E-02 -0.28318E+00 208 0.674E+00 0.409E-01
DAV: 2 -0.116213599465E+03 -0.35362E-02 -0.57791E-02 256 0.853E-01 0.252E-01
DAV: 3 -0.116213279815E+03 0.31965E-03 -0.22319E-03 256 0.186E-01 0.144E-01
DAV: 4 -0.116213523625E+03 -0.24381E-03 -0.12843E-03 240 0.150E-01 0.388E-02
DAV: 5 -0.116213543908E+03 -0.20283E-04 -0.22865E-04 272 0.613E-02 0.195E-02
DAV: 6 -0.116213557311E+03 -0.13403E-04 -0.46932E-05 224 0.245E-02 0.113E-02
DAV: 7 -0.116213564040E+03 -0.67288E-05 -0.67127E-06 224 0.122E-02
83 F= -.11621356E+03 E0= -.11621743E+03 d E =-.441198E-01 mag= -0.0000
curvature: -1.83 expect dE=-0.200E+00 dE for cont linesearch -0.580E-05
trial: gam= 0.77796 g(F)= 0.109E+00 g(S)= 0.000E+00 ort =-0.194E-02 (trialstep = 0.373E+00)
search vector abs. value= 0.826E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116228982174E+03 -0.15425E-01 -0.80735E+00 216 0.114E+01 0.711E-01
DAV: 2 -0.116240327176E+03 -0.11345E-01 -0.16449E-01 256 0.143E+00 0.418E-01
DAV: 3 -0.116239314055E+03 0.10131E-02 -0.48598E-03 272 0.306E-01 0.245E-01
DAV: 4 -0.116239929745E+03 -0.61569E-03 -0.45877E-03 208 0.288E-01 0.632E-02
DAV: 5 -0.116239917796E+03 0.11948E-04 -0.87642E-04 304 0.123E-01 0.385E-02
DAV: 6 -0.116239938835E+03 -0.21039E-04 -0.24769E-04 224 0.574E-02 0.212E-02
DAV: 7 -0.116239940682E+03 -0.18462E-05 -0.29386E-05 288 0.245E-02
84 F= -.11623994E+03 E0= -.11624381E+03 d E =-.263766E-01 mag= -0.0000
trial-energy change: -0.026377 1 .order -0.026243 -0.040149 -0.012337
step: 0.5321(harm= 0.5386) dis= 0.03932 next Energy= -116.242579 (dE=-0.290E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116240720781E+03 -0.78195E-03 -0.14695E+00 208 0.485E+00 0.302E-01
DAV: 2 -0.116242676235E+03 -0.19555E-02 -0.29532E-02 224 0.607E-01 0.177E-01
DAV: 3 -0.116242536765E+03 0.13947E-03 -0.86223E-04 272 0.128E-01 0.102E-01
DAV: 4 -0.116242674623E+03 -0.13786E-03 -0.78323E-04 208 0.120E-01 0.252E-02
DAV: 5 -0.116242678422E+03 -0.37997E-05 -0.14898E-04 272 0.505E-02 0.166E-02
DAV: 6 -0.116242688347E+03 -0.99244E-05 -0.46268E-05 224 0.247E-02
85 F= -.11624269E+03 E0= -.11624656E+03 d E =-.291243E-01 mag= -0.0000
curvature: -2.06 expect dE=-0.169E+00 dE for cont linesearch -0.148E-05
trial: gam= 0.75661 g(F)= 0.817E-01 g(S)= 0.000E+00 ort = 0.770E-03 (trialstep = 0.405E+00)
search vector abs. value= 0.555E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116258258287E+03 -0.15580E-01 -0.62092E+00 216 0.100E+01 0.611E-01
DAV: 2 -0.116266847886E+03 -0.85896E-02 -0.12932E-01 224 0.128E+00 0.353E-01
DAV: 3 -0.116266390299E+03 0.45759E-03 -0.38728E-03 288 0.272E-01 0.207E-01
DAV: 4 -0.116266900710E+03 -0.51041E-03 -0.30402E-03 224 0.241E-01 0.542E-02
DAV: 5 -0.116266924918E+03 -0.24207E-04 -0.56955E-04 304 0.938E-02 0.366E-02
DAV: 6 -0.116266927337E+03 -0.24194E-05 -0.14753E-04 224 0.465E-02 0.182E-02
DAV: 7 -0.116266933903E+03 -0.65661E-05 -0.12092E-05 224 0.156E-02
86 F= -.11626693E+03 E0= -.11627080E+03 d E =-.242456E-01 mag= -0.0000
trial-energy change: -0.024246 1 .order -0.024279 -0.033327 -0.015231
step: 0.7457(harm= 0.7457) dis= 0.04768 next Energy= -116.273378 (dE=-0.307E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116267378684E+03 -0.45135E-03 -0.43993E+00 216 0.844E+00 0.511E-01
DAV: 2 -0.116273402123E+03 -0.60234E-02 -0.91371E-02 248 0.108E+00 0.295E-01
DAV: 3 -0.116273075562E+03 0.32656E-03 -0.27777E-03 272 0.229E-01 0.174E-01
DAV: 4 -0.116273407217E+03 -0.33165E-03 -0.21498E-03 224 0.202E-01 0.451E-02
DAV: 5 -0.116273429287E+03 -0.22070E-04 -0.39727E-04 288 0.788E-02 0.305E-02
DAV: 6 -0.116273435125E+03 -0.58380E-05 -0.99390E-05 240 0.381E-02
87 F= -.11627344E+03 E0= -.11627730E+03 d E =-.307468E-01 mag= -0.0000
curvature: -2.52 expect dE=-0.153E+00 dE for cont linesearch -0.232E-05
trial: gam= 0.73644 g(F)= 0.608E-01 g(S)= 0.000E+00 ort = 0.715E-03 (trialstep = 0.473E+00)
search vector abs. value= 0.363E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116287500149E+03 -0.14071E-01 -0.55572E+00 208 0.942E+00 0.555E-01
DAV: 2 -0.116295628389E+03 -0.81282E-02 -0.11636E-01 232 0.122E+00 0.327E-01
DAV: 3 -0.116295213605E+03 0.41478E-03 -0.28979E-03 272 0.243E-01 0.193E-01
DAV: 4 -0.116295679207E+03 -0.46560E-03 -0.35485E-03 224 0.256E-01 0.580E-02
DAV: 5 -0.116295660180E+03 0.19027E-04 -0.66632E-04 288 0.104E-01 0.421E-02
DAV: 6 -0.116295657099E+03 0.30809E-05 -0.22791E-04 224 0.563E-02 0.159E-02
DAV: 7 -0.116295666960E+03 -0.98608E-05 -0.16488E-05 224 0.186E-02
88 F= -.11629567E+03 E0= -.11629954E+03 d E =-.222318E-01 mag= 0.0000
trial-energy change: -0.022232 1 .order -0.022297 -0.029025 -0.015568
step: 1.0582(harm= 1.0204) dis= 0.05072 next Energy= -116.305171 (dE=-0.317E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116292368447E+03 0.32887E-02 -0.84873E+00 208 0.116E+01 0.688E-01
DAV: 2 -0.116304913103E+03 -0.12545E-01 -0.18035E-01 248 0.152E+00 0.407E-01
DAV: 3 -0.116304216398E+03 0.69670E-03 -0.44985E-03 272 0.305E-01 0.242E-01
DAV: 4 -0.116304878834E+03 -0.66244E-03 -0.57757E-03 256 0.326E-01 0.755E-02
DAV: 5 -0.116304836735E+03 0.42099E-04 -0.10775E-03 272 0.133E-01 0.541E-02
DAV: 6 -0.116304826295E+03 0.10440E-04 -0.38581E-04 256 0.730E-02 0.199E-02
DAV: 7 -0.116304839044E+03 -0.12749E-04 -0.28297E-05 240 0.237E-02 0.104E-02
DAV: 8 -0.116304864702E+03 -0.25657E-04 -0.12087E-05 192 0.139E-02 0.414E-03
DAV: 9 -0.116304880476E+03 -0.15775E-04 -0.27683E-06 208 0.723E-03 0.337E-03
DAV: 10 -0.116304900322E+03 -0.19846E-04 -0.22345E-06 192 0.587E-03 0.173E-03
DAV: 11 -0.116304906814E+03 -0.64914E-05 -0.83549E-07 240 0.363E-03
89 F= -.11630491E+03 E0= -.11630877E+03 d E =-.314717E-01 mag= -0.0000
curvature: -3.01 expect dE=-0.285E+00 dE for cont linesearch -0.152E-04
trial: gam= 1.54037 g(F)= 0.948E-01 g(S)= 0.000E+00 ort =-0.135E-02 (trialstep = 0.225E+00)
search vector abs. value= 0.952E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116317927031E+03 -0.13027E-01 -0.28432E+00 208 0.678E+00 0.425E-01
DAV: 2 -0.116322168839E+03 -0.42418E-02 -0.60743E-02 256 0.880E-01 0.237E-01
DAV: 3 -0.116322052929E+03 0.11591E-03 -0.16297E-03 272 0.179E-01 0.140E-01
DAV: 4 -0.116322310681E+03 -0.25775E-03 -0.14044E-03 240 0.157E-01 0.368E-02
DAV: 5 -0.116322305477E+03 0.52043E-05 -0.26241E-04 256 0.708E-02 0.234E-02
DAV: 6 -0.116322311943E+03 -0.64658E-05 -0.12127E-04 240 0.416E-02 0.127E-02
DAV: 7 -0.116322312544E+03 -0.60099E-06 -0.13244E-05 240 0.173E-02
90 F= -.11632231E+03 E0= -.11632618E+03 d E =-.174057E-01 mag= -0.0000
trial-energy change: -0.017406 1 .order -0.017390 -0.020856 -0.013925
step: 0.6772(harm= 0.6772) dis= 0.04704 next Energy= -116.336285 (dE=-0.314E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116318562262E+03 0.37497E-02 -0.11450E+01 208 0.136E+01 0.864E-01
DAV: 2 -0.116336566123E+03 -0.18004E-01 -0.25395E-01 248 0.179E+00 0.481E-01
DAV: 3 -0.116335694932E+03 0.87119E-03 -0.66712E-03 272 0.367E-01 0.287E-01
DAV: 4 -0.116336572289E+03 -0.87736E-03 -0.65713E-03 240 0.336E-01 0.830E-02
DAV: 5 -0.116336509291E+03 0.62997E-04 -0.12231E-03 272 0.154E-01 0.507E-02
DAV: 6 -0.116336525440E+03 -0.16148E-04 -0.55053E-04 256 0.900E-02 0.257E-02
DAV: 7 -0.116336525983E+03 -0.54356E-06 -0.66236E-05 256 0.370E-02
91 F= -.11633653E+03 E0= -.11634039E+03 d E =-.316192E-01 mag= 0.0000
curvature: -3.48 expect dE=-0.179E+00 dE for cont linesearch -0.674E-05
trial: gam= 0.46789 g(F)= 0.514E-01 g(S)= 0.000E+00 ort = 0.136E-02 (trialstep = 0.315E+00)
search vector abs. value= 0.261E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116346849125E+03 -0.10324E-01 -0.13642E+00 208 0.468E+00 0.302E-01
DAV: 2 -0.116348761749E+03 -0.19126E-02 -0.27781E-02 256 0.592E-01 0.180E-01
DAV: 3 -0.116348600229E+03 0.16152E-03 -0.85270E-04 224 0.117E-01 0.100E-01
DAV: 4 -0.116348665624E+03 -0.65394E-04 -0.48995E-04 256 0.862E-02 0.225E-02
DAV: 5 -0.116348670319E+03 -0.46954E-05 -0.98886E-05 272 0.443E-02
92 F= -.11634867E+03 E0= -.11635254E+03 d E =-.121443E-01 mag= 0.0000
trial-energy change: -0.012144 1 .order -0.012130 -0.016421 -0.007840
step: 0.6037(harm= 0.6037) dis= 0.01839 next Energy= -116.352237 (dE=-0.157E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116350579927E+03 -0.19143E-02 -0.11379E+00 208 0.427E+00 0.276E-01
DAV: 2 -0.116352191355E+03 -0.16114E-02 -0.23180E-02 256 0.539E-01 0.165E-01
DAV: 3 -0.116352042513E+03 0.14884E-03 -0.71519E-04 224 0.107E-01 0.915E-02
DAV: 4 -0.116352092572E+03 -0.50059E-04 -0.39564E-04 240 0.774E-02 0.206E-02
DAV: 5 -0.116352098266E+03 -0.56946E-05 -0.86713E-05 272 0.413E-02
93 F= -.11635210E+03 E0= -.11635597E+03 d E =-.155723E-01 mag= 0.0000
curvature: -1.51 expect dE=-0.139E+00 dE for cont linesearch -0.409E-05
trial: gam= 1.84281 g(F)= 0.920E-01 g(S)= 0.000E+00 ort =-0.840E-03 (trialstep = 0.999E-01)
search vector abs. value= 0.976E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116359842617E+03 -0.77500E-02 -0.49472E-01 208 0.281E+00 0.172E-01
DAV: 2 -0.116360480700E+03 -0.63808E-03 -0.88631E-03 256 0.338E-01 0.104E-01
DAV: 3 -0.116360471958E+03 0.87429E-05 -0.27642E-04 272 0.657E-02 0.554E-02
DAV: 4 -0.116360516289E+03 -0.44332E-04 -0.12140E-04 224 0.460E-02 0.881E-03
DAV: 5 -0.116360523298E+03 -0.70083E-05 -0.23957E-05 272 0.190E-02
94 F= -.11636052E+03 E0= -.11636439E+03 d E =-.842503E-02 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.008425 1 .order -0.008405 -0.009031 -0.007779
step: 0.3994(harm= 0.7200) dis= 0.02148 next Energy= -116.384656 (dE=-0.326E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116372637991E+03 -0.12122E-01 -0.44615E+00 208 0.844E+00 0.514E-01
DAV: 2 -0.116378505152E+03 -0.58672E-02 -0.79614E-02 248 0.101E+00 0.315E-01
DAV: 3 -0.116378251521E+03 0.25363E-03 -0.24687E-03 240 0.196E-01 0.168E-01
DAV: 4 -0.116378524518E+03 -0.27300E-03 -0.11510E-03 240 0.136E-01 0.273E-02
DAV: 5 -0.116378530545E+03 -0.60267E-05 -0.21410E-04 288 0.561E-02 0.183E-02
DAV: 6 -0.116378536421E+03 -0.58761E-05 -0.23633E-05 224 0.165E-02
95 F= -.11637854E+03 E0= -.11638241E+03 d E =-.264382E-01 mag= 0.0000
curvature: -2.85 expect dE=-0.125E+00 dE for cont linesearch -0.521E-02
ZBRENT: increasing intervall
opt : 0.9986 next Energy= -116.382513 (dE=-0.304E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116358750145E+03 0.19780E-01 -0.17867E+01 208 0.169E+01 0.104E+00
DAV: 2 -0.116383256036E+03 -0.24506E-01 -0.32202E-01 248 0.204E+00 0.637E-01
DAV: 3 -0.116381895241E+03 0.13608E-02 -0.10270E-02 256 0.396E-01 0.343E-01
DAV: 4 -0.116382624780E+03 -0.72954E-03 -0.49464E-03 240 0.279E-01 0.569E-02
DAV: 5 -0.116382637854E+03 -0.13074E-04 -0.88017E-04 272 0.114E-01 0.375E-02
DAV: 6 -0.116382651576E+03 -0.13722E-04 -0.94845E-05 240 0.333E-02 0.169E-02
DAV: 7 -0.116382665190E+03 -0.13614E-04 -0.96464E-06 224 0.167E-02 0.915E-03
DAV: 8 -0.116382689521E+03 -0.24331E-04 -0.76291E-06 192 0.133E-02 0.334E-03
DAV: 9 -0.116382706348E+03 -0.16827E-04 -0.27730E-06 224 0.799E-03 0.186E-03
DAV: 10 -0.116382725453E+03 -0.19105E-04 -0.16085E-06 192 0.578E-03 0.132E-03
DAV: 11 -0.116382743098E+03 -0.17645E-04 -0.11940E-06 208 0.526E-03 0.101E-03
DAV: 12 -0.116382761213E+03 -0.18115E-04 -0.11882E-06 192 0.485E-03 0.592E-04
DAV: 13 -0.116382776331E+03 -0.15118E-04 -0.97850E-07 208 0.355E-03 0.523E-04
DAV: 14 -0.116382784339E+03 -0.80080E-05 -0.39838E-07 192 0.204E-03
96 F= -.11638278E+03 E0= -.11638666E+03 d E =-.306861E-01 mag= -0.0000
curvature: -2.17 expect dE=-0.310E+00 dE for cont linesearch -0.176E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7592 next Energy= -116.386150 (dE=-0.341E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116382434763E+03 0.34157E-03 -0.28558E+00 208 0.674E+00 0.413E-01
DAV: 2 -0.116386077636E+03 -0.36429E-02 -0.51283E-02 256 0.811E-01 0.254E-01
DAV: 3 -0.116385942940E+03 0.13470E-03 -0.15582E-03 240 0.158E-01 0.135E-01
DAV: 4 -0.116386145430E+03 -0.20249E-03 -0.75866E-04 256 0.111E-01 0.218E-02
DAV: 5 -0.116386148999E+03 -0.35695E-05 -0.13946E-04 272 0.456E-02 0.148E-02
DAV: 6 -0.116386151887E+03 -0.28883E-05 -0.15124E-05 192 0.141E-02
97 F= -.11638615E+03 E0= -.11639003E+03 d E =-.340536E-01 mag= -0.0000
curvature: -4.15 expect dE=-0.327E+00 dE for cont linesearch -0.107E-07
trial: gam= 0.81204 g(F)= 0.788E-01 g(S)= 0.000E+00 ort = 0.501E-04 (trialstep = 0.232E+00)
search vector abs. value= 0.722E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116398075524E+03 -0.11927E-01 -0.21039E+00 208 0.579E+00 0.365E-01
DAV: 2 -0.116400935166E+03 -0.28596E-02 -0.38357E-02 256 0.704E-01 0.229E-01
DAV: 3 -0.116400690113E+03 0.24505E-03 -0.11940E-03 272 0.143E-01 0.122E-01
DAV: 4 -0.116400841230E+03 -0.15112E-03 -0.80053E-04 224 0.111E-01 0.273E-02
DAV: 5 -0.116400835265E+03 0.59650E-05 -0.13912E-04 288 0.524E-02 0.163E-02
DAV: 6 -0.116400838294E+03 -0.30286E-05 -0.27582E-05 224 0.193E-02
98 F= -.11640084E+03 E0= -.11640471E+03 d E =-.146864E-01 mag= -0.0000
trial-energy change: -0.014686 1 .order -0.014702 -0.018265 -0.011139
step: 0.5939(harm= 0.5939) dis= 0.02866 next Energy= -116.409559 (dE=-0.234E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116402815100E+03 -0.19798E-02 -0.51423E+00 208 0.906E+00 0.576E-01
DAV: 2 -0.116409960246E+03 -0.71451E-02 -0.94514E-02 264 0.110E+00 0.358E-01
DAV: 3 -0.116409339856E+03 0.62039E-03 -0.28870E-03 240 0.226E-01 0.192E-01
DAV: 4 -0.116409665400E+03 -0.32554E-03 -0.19309E-03 240 0.174E-01 0.429E-02
DAV: 5 -0.116409656379E+03 0.90203E-05 -0.35448E-04 272 0.834E-02 0.252E-02
DAV: 6 -0.116409669277E+03 -0.12898E-04 -0.63854E-05 224 0.290E-02 0.138E-02
DAV: 7 -0.116409680873E+03 -0.11596E-04 -0.82529E-06 192 0.144E-02 0.770E-03
DAV: 8 -0.116409701013E+03 -0.20140E-04 -0.61133E-06 192 0.992E-03 0.408E-03
DAV: 9 -0.116409712881E+03 -0.11868E-04 -0.28669E-06 224 0.940E-03 0.142E-03
DAV: 10 -0.116409727227E+03 -0.14346E-04 -0.20643E-06 192 0.580E-03 0.189E-03
DAV: 11 -0.116409737111E+03 -0.98838E-05 -0.67298E-07 208 0.333E-03
99 F= -.11640974E+03 E0= -.11641361E+03 d E =-.235852E-01 mag= 0.0000
curvature: -2.72 expect dE=-0.110E+00 dE for cont linesearch -0.205E-05
trial: gam= 0.52376 g(F)= 0.404E-01 g(S)= 0.000E+00 ort = 0.737E-03 (trialstep = 0.304E+00)
search vector abs. value= 0.239E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116417156084E+03 -0.74289E-02 -0.12806E+00 224 0.456E+00 0.304E-01
DAV: 2 -0.116418954203E+03 -0.17981E-02 -0.26212E-02 240 0.577E-01 0.180E-01
DAV: 3 -0.116418724818E+03 0.22939E-03 -0.85816E-04 256 0.125E-01 0.101E-01
DAV: 4 -0.116418874221E+03 -0.14940E-03 -0.72612E-04 240 0.108E-01 0.270E-02
DAV: 5 -0.116418867026E+03 0.71949E-05 -0.15912E-04 272 0.519E-02 0.149E-02
DAV: 6 -0.116418870121E+03 -0.30949E-05 -0.23688E-05 240 0.165E-02
100 F= -.11641887E+03 E0= -.11642274E+03 d E =-.913301E-02 mag= 0.0000
trial-energy change: -0.009133 1 .order -0.009095 -0.012397 -0.005793
step: 0.5709(harm= 0.5709) dis= 0.01670 next Energy= -116.421372 (dE=-0.116E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116420154252E+03 -0.12872E-02 -0.98515E-01 208 0.400E+00 0.269E-01
DAV: 2 -0.116421522989E+03 -0.13687E-02 -0.20133E-02 256 0.506E-01 0.157E-01
DAV: 3 -0.116421348467E+03 0.17452E-03 -0.65301E-04 224 0.110E-01 0.879E-02
DAV: 4 -0.116421461513E+03 -0.11305E-03 -0.55188E-04 256 0.947E-02 0.236E-02
DAV: 5 -0.116421456271E+03 0.52419E-05 -0.12020E-04 256 0.454E-02 0.132E-02
DAV: 6 -0.116421459435E+03 -0.31637E-05 -0.17641E-05 208 0.154E-02
101 F= -.11642146E+03 E0= -.11642534E+03 d E =-.117223E-01 mag= 0.0000
curvature: -1.68 expect dE=-0.520E-01 dE for cont linesearch -0.360E-06
trial: gam= 0.76721 g(F)= 0.310E-01 g(S)= 0.000E+00 ort = 0.227E-03 (trialstep = 0.358E+00)
search vector abs. value= 0.172E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116427110180E+03 -0.56539E-02 -0.15507E+00 208 0.501E+00 0.319E-01
DAV: 2 -0.116429339238E+03 -0.22291E-02 -0.32502E-02 240 0.650E-01 0.181E-01
DAV: 3 -0.116429171593E+03 0.16764E-03 -0.88957E-04 256 0.125E-01 0.107E-01
DAV: 4 -0.116429293234E+03 -0.12164E-03 -0.72184E-04 256 0.117E-01 0.233E-02
DAV: 5 -0.116429296761E+03 -0.35267E-05 -0.14734E-04 272 0.527E-02 0.169E-02
DAV: 6 -0.116429300510E+03 -0.37484E-05 -0.52489E-05 224 0.287E-02
102 F= -.11642930E+03 E0= -.11643318E+03 d E =-.784107E-02 mag= 0.0000
trial-energy change: -0.007841 1 .order -0.007884 -0.011152 -0.004616
step: 0.6286(harm= 0.6100) dis= 0.01416 next Energy= -116.431032 (dE=-0.957E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116429618510E+03 -0.32175E-03 -0.89129E-01 208 0.380E+00 0.243E-01
DAV: 2 -0.116430890777E+03 -0.12723E-02 -0.18608E-02 256 0.491E-01 0.137E-01
DAV: 3 -0.116430802557E+03 0.88220E-04 -0.50743E-04 272 0.941E-02 0.805E-02
DAV: 4 -0.116430872038E+03 -0.69480E-04 -0.39220E-04 224 0.866E-02 0.168E-02
DAV: 5 -0.116430876579E+03 -0.45408E-05 -0.81379E-05 288 0.391E-02
103 F= -.11643088E+03 E0= -.11643476E+03 d E =-.941714E-02 mag= -0.0000
curvature: -1.67 expect dE=-0.798E-01 dE for cont linesearch -0.117E-04
trial: gam= 1.56782 g(F)= 0.476E-01 g(S)= 0.000E+00 ort =-0.110E-02 (trialstep = 0.152E+00)
search vector abs. value= 0.468E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116435837757E+03 -0.49657E-02 -0.69353E-01 208 0.333E+00 0.216E-01
DAV: 2 -0.116436801576E+03 -0.96382E-03 -0.13571E-02 256 0.422E-01 0.119E-01
DAV: 3 -0.116436753515E+03 0.48060E-04 -0.43161E-04 256 0.876E-02 0.673E-02
DAV: 4 -0.116436812243E+03 -0.58728E-04 -0.27298E-04 240 0.718E-02 0.144E-02
DAV: 5 -0.116436818935E+03 -0.66915E-05 -0.53651E-05 272 0.309E-02
104 F= -.11643682E+03 E0= -.11644070E+03 d E =-.594236E-02 mag= -0.0000
trial-energy change: -0.005942 1 .order -0.005927 -0.006964 -0.004890
step: 0.5093(harm= 0.5093) dis= 0.01978 next Energy= -116.442568 (dE=-0.117E-01)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116437253800E+03 -0.44156E-03 -0.38530E+00 208 0.786E+00 0.507E-01
DAV: 2 -0.116442666598E+03 -0.54128E-02 -0.75805E-02 248 0.997E-01 0.281E-01
DAV: 3 -0.116442350614E+03 0.31598E-03 -0.24388E-03 256 0.206E-01 0.159E-01
DAV: 4 -0.116442599789E+03 -0.24918E-03 -0.15316E-03 240 0.169E-01 0.338E-02
DAV: 5 -0.116442616747E+03 -0.16957E-04 -0.29101E-04 272 0.705E-02 0.264E-02
DAV: 6 -0.116442626114E+03 -0.93678E-05 -0.10349E-04 240 0.412E-02 0.141E-02
DAV: 7 -0.116442629947E+03 -0.38323E-05 -0.12349E-05 240 0.182E-02
105 F= -.11644263E+03 E0= -.11644652E+03 d E =-.117534E-01 mag= -0.0000
curvature: -2.59 expect dE=-0.649E-01 dE for cont linesearch -0.382E-07
trial: gam= 0.42466 g(F)= 0.250E-01 g(S)= 0.000E+00 ort = 0.830E-04 (trialstep = 0.223E+00)
search vector abs. value= 0.109E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116446930780E+03 -0.43047E-02 -0.24438E-01 208 0.196E+00 0.138E-01
DAV: 2 -0.116447271899E+03 -0.34112E-03 -0.52338E-03 264 0.260E-01 0.856E-02
DAV: 3 -0.116447230823E+03 0.41076E-04 -0.24604E-04 256 0.611E-02 0.423E-02
DAV: 4 -0.116447247661E+03 -0.16838E-04 -0.88808E-05 256 0.383E-02 0.123E-02
DAV: 5 -0.116447251162E+03 -0.35006E-05 -0.20045E-05 256 0.223E-02
106 F= -.11644725E+03 E0= -.11645114E+03 d E =-.462121E-02 mag= -0.0000
trial-energy change: -0.004621 1 .order -0.004577 -0.005598 -0.003556
step: 0.5209(harm= 0.6118) dis= 0.00960 next Energy= -116.449728 (dE=-0.710E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116449651440E+03 -0.24038E-02 -0.43418E-01 224 0.261E+00 0.184E-01
DAV: 2 -0.116450236044E+03 -0.58460E-03 -0.92763E-03 272 0.346E-01 0.114E-01
DAV: 3 -0.116450137840E+03 0.98203E-04 -0.41699E-04 272 0.792E-02 0.563E-02
DAV: 4 -0.116450139482E+03 -0.16412E-05 -0.15681E-04 224 0.519E-02 0.157E-02
DAV: 5 -0.116450138195E+03 0.12867E-05 -0.38996E-05 288 0.295E-02
107 F= -.11645014E+03 E0= -.11645402E+03 d E =-.750825E-02 mag= -0.0000
curvature: -1.26 expect dE=-0.167E-01 dE for cont linesearch -0.161E-03
ZBRENT: extrapolating
opt : 0.6120 next Energy= -116.450309 (dE=-0.768E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116450252114E+03 -0.11263E-03 -0.40773E-02 224 0.801E-01 0.575E-02
DAV: 2 -0.116450308003E+03 -0.55889E-04 -0.88447E-04 288 0.106E-01 0.345E-02
DAV: 3 -0.116450299941E+03 0.80624E-05 -0.37110E-05 256 0.240E-02
108 F= -.11645030E+03 E0= -.11645418E+03 d E =-.766999E-02 mag= -0.0000
curvature: -1.34 expect dE=-0.236E-01 dE for cont linesearch -0.926E-08
trial: gam= 0.72783 g(F)= 0.176E-01 g(S)= 0.000E+00 ort =-0.275E-04 (trialstep = 0.301E+00)
search vector abs. value= 0.756E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116453873784E+03 -0.35658E-02 -0.41930E-01 224 0.260E+00 0.167E-01
DAV: 2 -0.116454441119E+03 -0.56734E-03 -0.83418E-03 240 0.328E-01 0.100E-01
DAV: 3 -0.116454388493E+03 0.52626E-04 -0.37175E-04 272 0.718E-02 0.550E-02
DAV: 4 -0.116454412118E+03 -0.23626E-04 -0.10805E-04 256 0.427E-02 0.140E-02
DAV: 5 -0.116454421350E+03 -0.92321E-05 -0.21286E-05 240 0.186E-02
109 F= -.11645442E+03 E0= -.11645830E+03 d E =-.412141E-02 mag= 0.0000
trial-energy change: -0.004121 1 .order -0.004103 -0.005306 -0.002900
step: 0.6638(harm= 0.6638) dis= 0.01083 next Energy= -116.456151 (dE=-0.585E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116455426077E+03 -0.10140E-02 -0.61138E-01 208 0.313E+00 0.201E-01
DAV: 2 -0.116456264934E+03 -0.83886E-03 -0.12237E-02 240 0.397E-01 0.119E-01
DAV: 3 -0.116456178690E+03 0.86244E-04 -0.53721E-04 272 0.865E-02 0.658E-02
DAV: 4 -0.116456198323E+03 -0.19633E-04 -0.15353E-04 240 0.516E-02 0.168E-02
DAV: 5 -0.116456205113E+03 -0.67900E-05 -0.31132E-05 272 0.225E-02
110 F= -.11645621E+03 E0= -.11646009E+03 d E =-.590517E-02 mag= 0.0000
curvature: -1.42 expect dE=-0.343E-01 dE for cont linesearch -0.746E-06
trial: gam= 1.34698 g(F)= 0.241E-01 g(S)= 0.000E+00 ort = 0.199E-03 (trialstep = 0.174E+00)
search vector abs. value= 0.162E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116459146082E+03 -0.29478E-02 -0.30131E-01 224 0.221E+00 0.149E-01
DAV: 2 -0.116459603680E+03 -0.45760E-03 -0.61318E-03 256 0.280E-01 0.822E-02
DAV: 3 -0.116459569769E+03 0.33911E-04 -0.19148E-04 256 0.564E-02 0.456E-02
DAV: 4 -0.116459581232E+03 -0.11463E-04 -0.93483E-05 240 0.434E-02 0.737E-03
DAV: 5 -0.116459585379E+03 -0.41476E-05 -0.24371E-05 288 0.199E-02
111 F= -.11645959E+03 E0= -.11646347E+03 d E =-.338027E-02 mag= 0.0000
trial-energy change: -0.003380 1 .order -0.003376 -0.004256 -0.002497
step: 0.4222(harm= 0.4222) dis= 0.01038 next Energy= -116.461353 (dE=-0.515E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116460480085E+03 -0.89885E-03 -0.60712E-01 208 0.313E+00 0.213E-01
DAV: 2 -0.116461410790E+03 -0.93071E-03 -0.12453E-02 272 0.397E-01 0.119E-01
DAV: 3 -0.116461319719E+03 0.91071E-04 -0.33928E-04 256 0.754E-02 0.644E-02
DAV: 4 -0.116461335908E+03 -0.16189E-04 -0.19418E-04 224 0.610E-02 0.110E-02
DAV: 5 -0.116461341090E+03 -0.51826E-05 -0.48249E-05 288 0.282E-02
112 F= -.11646134E+03 E0= -.11646523E+03 d E =-.513598E-02 mag= 0.0000
curvature: -1.40 expect dE=-0.203E-01 dE for cont linesearch -0.233E-06
trial: gam= 0.61643 g(F)= 0.145E-01 g(S)= 0.000E+00 ort = 0.164E-03 (trialstep = 0.224E+00)
search vector abs. value= 0.762E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116464005235E+03 -0.26693E-02 -0.18506E-01 208 0.171E+00 0.107E-01
DAV: 2 -0.116464238777E+03 -0.23354E-03 -0.34337E-03 256 0.208E-01 0.698E-02
DAV: 3 -0.116464229953E+03 0.88235E-05 -0.13624E-04 272 0.440E-02 0.346E-02
DAV: 4 -0.116464254341E+03 -0.24387E-04 -0.52929E-05 224 0.319E-02 0.713E-03
DAV: 5 -0.116464261700E+03 -0.73587E-05 -0.10723E-05 240 0.130E-02
113 F= -.11646426E+03 E0= -.11646815E+03 d E =-.292061E-02 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.002921 1 .order -0.002891 -0.003268 -0.002514
step: 0.8962(harm= 0.9707) dis= 0.01632 next Energy= -116.468422 (dE=-0.708E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116466463565E+03 -0.22092E-02 -0.16657E+00 208 0.514E+00 0.317E-01
DAV: 2 -0.116468549437E+03 -0.20859E-02 -0.30856E-02 272 0.620E-01 0.209E-01
DAV: 3 -0.116468350813E+03 0.19862E-03 -0.12238E-03 272 0.132E-01 0.105E-01
DAV: 4 -0.116468464257E+03 -0.11344E-03 -0.48797E-04 240 0.933E-02 0.209E-02
DAV: 5 -0.116468479016E+03 -0.14759E-04 -0.98500E-05 288 0.377E-02 0.141E-02
DAV: 6 -0.116468483121E+03 -0.41057E-05 -0.12149E-05 176 0.173E-02
114 F= -.11646848E+03 E0= -.11647237E+03 d E =-.714203E-02 mag= -0.0000
curvature: -2.51 expect dE=-0.299E-01 dE for cont linesearch -0.587E-04
trial: gam= 0.72168 g(F)= 0.119E-01 g(S)= 0.000E+00 ort = 0.133E-02 (trialstep = 0.358E+00)
search vector abs. value= 0.535E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116471050748E+03 -0.25717E-02 -0.45204E-01 208 0.266E+00 0.164E-01
DAV: 2 -0.116471786189E+03 -0.73544E-03 -0.96994E-03 256 0.350E-01 0.104E-01
DAV: 3 -0.116471729515E+03 0.56673E-04 -0.30680E-04 272 0.754E-02 0.595E-02
DAV: 4 -0.116471769686E+03 -0.40171E-04 -0.22985E-04 240 0.620E-02 0.142E-02
DAV: 5 -0.116471773358E+03 -0.36719E-05 -0.47271E-05 288 0.303E-02
115 F= -.11647177E+03 E0= -.11647566E+03 d E =-.329024E-02 mag= -0.0000
trial-energy change: -0.003290 1 .order -0.003265 -0.004624 -0.001906
step: 0.6098(harm= 0.6098) dis= 0.00847 next Energy= -116.472417 (dE=-0.393E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116472091231E+03 -0.32154E-03 -0.22186E-01 208 0.187E+00 0.116E-01
DAV: 2 -0.116472453036E+03 -0.36180E-03 -0.47823E-03 256 0.246E-01 0.725E-02
DAV: 3 -0.116472425809E+03 0.27227E-04 -0.15037E-04 272 0.530E-02 0.414E-02
DAV: 4 -0.116472443919E+03 -0.18110E-04 -0.11171E-04 240 0.432E-02 0.102E-02
DAV: 5 -0.116472445722E+03 -0.18029E-05 -0.22011E-05 256 0.215E-02
116 F= -.11647245E+03 E0= -.11647633E+03 d E =-.396260E-02 mag= -0.0000
curvature: -1.27 expect dE=-0.192E-01 dE for cont linesearch -0.359E-06
trial: gam= 1.38985 g(F)= 0.152E-01 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.185E+00)
search vector abs. value= 0.118E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116474297943E+03 -0.18540E-02 -0.28565E-01 208 0.212E+00 0.129E-01
DAV: 2 -0.116474745401E+03 -0.44746E-03 -0.60722E-03 240 0.274E-01 0.776E-02
DAV: 3 -0.116474717328E+03 0.28073E-04 -0.21847E-04 288 0.618E-02 0.447E-02
DAV: 4 -0.116474733318E+03 -0.15990E-04 -0.95568E-05 232 0.406E-02 0.100E-02
DAV: 5 -0.116474738107E+03 -0.47889E-05 -0.21364E-05 256 0.183E-02
117 F= -.11647474E+03 E0= -.11647863E+03 d E =-.229239E-02 mag= 0.0000
trial-energy change: -0.002292 1 .order -0.002274 -0.002776 -0.001772
step: 0.5116(harm= 0.5116) dis= 0.01071 next Energy= -116.476283 (dE=-0.384E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116474957320E+03 -0.22400E-03 -0.88883E-01 208 0.375E+00 0.226E-01
DAV: 2 -0.116476344582E+03 -0.13873E-02 -0.18889E-02 248 0.484E-01 0.136E-01
DAV: 3 -0.116476251710E+03 0.92872E-04 -0.65799E-04 272 0.107E-01 0.788E-02
DAV: 4 -0.116476284907E+03 -0.33196E-04 -0.30409E-04 240 0.728E-02 0.168E-02
DAV: 5 -0.116476292338E+03 -0.74313E-05 -0.70006E-05 288 0.323E-02
118 F= -.11647629E+03 E0= -.11648018E+03 d E =-.384662E-02 mag= -0.0000
curvature: -2.02 expect dE=-0.360E-01 dE for cont linesearch -0.276E-08
trial: gam= 1.07048 g(F)= 0.179E-01 g(S)= 0.000E+00 ort =-0.127E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.153E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116478789862E+03 -0.25050E-02 -0.37413E-01 208 0.244E+00 0.141E-01
DAV: 2 -0.116479360241E+03 -0.57038E-03 -0.76956E-03 256 0.307E-01 0.862E-02
DAV: 3 -0.116479335097E+03 0.25144E-04 -0.18376E-04 288 0.534E-02 0.492E-02
DAV: 4 -0.116479360062E+03 -0.24966E-04 -0.13710E-04 224 0.498E-02 0.892E-03
DAV: 5 -0.116479362767E+03 -0.27046E-05 -0.27610E-05 272 0.221E-02
119 F= -.11647936E+03 E0= -.11648326E+03 d E =-.307043E-02 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.003070 1 .order -0.003070 -0.003448 -0.002692
step: 0.7722(harm= 0.8809) dis= 0.01974 next Energy= -116.484160 (dE=-0.787E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116478892627E+03 0.46744E-03 -0.33658E+00 208 0.731E+00 0.419E-01
DAV: 2 -0.116484128010E+03 -0.52354E-02 -0.69589E-02 272 0.923E-01 0.260E-01
DAV: 3 -0.116483835372E+03 0.29264E-03 -0.16759E-03 272 0.161E-01 0.150E-01
DAV: 4 -0.116483991875E+03 -0.15650E-03 -0.13111E-03 240 0.153E-01 0.277E-02
DAV: 5 -0.116483997360E+03 -0.54852E-05 -0.26824E-04 304 0.677E-02 0.221E-02
DAV: 6 -0.116483993717E+03 0.36433E-05 -0.54123E-05 240 0.287E-02
120 F= -.11648399E+03 E0= -.11648791E+03 d E =-.770138E-02 mag= 0.0000
curvature: -3.69 expect dE=-0.540E-01 dE for cont linesearch -0.145E-03
trial: gam= 0.69878 g(F)= 0.146E-01 g(S)= 0.000E+00 ort = 0.246E-02 (trialstep = 0.309E+00)
search vector abs. value= 0.929E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116486833453E+03 -0.28361E-02 -0.59274E-01 208 0.308E+00 0.181E-01
DAV: 2 -0.116487688564E+03 -0.85511E-03 -0.12288E-02 272 0.393E-01 0.116E-01
DAV: 3 -0.116487631781E+03 0.56783E-04 -0.44917E-04 272 0.805E-02 0.661E-02
DAV: 4 -0.116487692807E+03 -0.61026E-04 -0.18785E-04 240 0.546E-02 0.156E-02
DAV: 5 -0.116487708062E+03 -0.15256E-04 -0.37739E-05 256 0.271E-02 0.712E-03
DAV: 6 -0.116487716016E+03 -0.79531E-05 -0.54604E-06 208 0.937E-03
121 F= -.11648772E+03 E0= -.11649163E+03 d E =-.372230E-02 mag= 0.0000
trial-energy change: -0.003722 1 .order -0.003678 -0.005052 -0.002304
step: 0.5311(harm= 0.5679) dis= 0.00919 next Energy= -116.488562 (dE=-0.457E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116488266448E+03 -0.55839E-03 -0.30685E-01 208 0.222E+00 0.129E-01
DAV: 2 -0.116488707487E+03 -0.44104E-03 -0.63522E-03 272 0.283E-01 0.835E-02
DAV: 3 -0.116488677388E+03 0.30099E-04 -0.23141E-04 288 0.584E-02 0.476E-02
DAV: 4 -0.116488708746E+03 -0.31358E-04 -0.10227E-04 240 0.401E-02 0.113E-02
DAV: 5 -0.116488714709E+03 -0.59623E-05 -0.18455E-05 240 0.198E-02
122 F= -.11648871E+03 E0= -.11649262E+03 d E =-.472099E-02 mag= 0.0000
curvature: -1.58 expect dE=-0.211E-01 dE for cont linesearch -0.257E-04
trial: gam= 0.99678 g(F)= 0.134E-01 g(S)= 0.000E+00 ort = 0.123E-02 (trialstep = 0.304E+00)
search vector abs. value= 0.108E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116490750438E+03 -0.20417E-02 -0.63446E-01 208 0.319E+00 0.197E-01
DAV: 2 -0.116491637807E+03 -0.88737E-03 -0.12720E-02 272 0.399E-01 0.121E-01
DAV: 3 -0.116491582635E+03 0.55173E-04 -0.46054E-04 288 0.815E-02 0.640E-02
DAV: 4 -0.116491630450E+03 -0.47815E-04 -0.17039E-04 224 0.519E-02 0.126E-02
DAV: 5 -0.116491637419E+03 -0.69692E-05 -0.26895E-05 240 0.204E-02
123 F= -.11649164E+03 E0= -.11649554E+03 d E =-.292271E-02 mag= -0.0000
trial-energy change: -0.002923 1 .order -0.002902 -0.004433 -0.001370
step: 0.4394(harm= 0.4394) dis= 0.00860 next Energy= -116.491923 (dE=-0.321E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116491773451E+03 -0.14300E-03 -0.12717E-01 208 0.143E+00 0.889E-02
DAV: 2 -0.116491954703E+03 -0.18125E-03 -0.25714E-03 272 0.179E-01 0.536E-02
DAV: 3 -0.116491947945E+03 0.67573E-05 -0.88632E-05 240 0.360E-02
124 F= -.11649195E+03 E0= -.11649585E+03 d E =-.323324E-02 mag= -0.0000
curvature: -1.63 expect dE=-0.183E-01 dE for cont linesearch -0.653E-10
trial: gam= 0.89625 g(F)= 0.113E-01 g(S)= 0.000E+00 ort = 0.208E-05 (trialstep = 0.331E+00)
search vector abs. value= 0.982E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116494130411E+03 -0.21757E-02 -0.60701E-01 208 0.312E+00 0.206E-01
DAV: 2 -0.116494988521E+03 -0.85811E-03 -0.12026E-02 240 0.384E-01 0.120E-01
DAV: 3 -0.116494979051E+03 0.94694E-05 -0.39185E-04 256 0.801E-02 0.649E-02
DAV: 4 -0.116495040315E+03 -0.61264E-04 -0.22142E-04 256 0.598E-02 0.134E-02
DAV: 5 -0.116495041310E+03 -0.99471E-06 -0.42059E-05 256 0.281E-02
125 F= -.11649504E+03 E0= -.11649894E+03 d E =-.309336E-02 mag= 0.0000
trial-energy change: -0.003093 1 .order -0.003044 -0.003728 -0.002360
step: 0.7187(harm= 0.9011) dis= 0.01600 next Energy= -116.496505 (dE=-0.456E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116495550421E+03 -0.51011E-03 -0.83967E-01 208 0.367E+00 0.240E-01
DAV: 2 -0.116496777494E+03 -0.12271E-02 -0.16985E-02 256 0.457E-01 0.139E-01
DAV: 3 -0.116496757258E+03 0.20235E-04 -0.53630E-04 240 0.948E-02 0.760E-02
DAV: 4 -0.116496828720E+03 -0.71462E-04 -0.31344E-04 256 0.715E-02 0.161E-02
DAV: 5 -0.116496828590E+03 0.13041E-06 -0.60705E-05 256 0.341E-02
126 F= -.11649683E+03 E0= -.11650073E+03 d E =-.488064E-02 mag= -0.0000
curvature: -3.52 expect dE=-0.297E-01 dE for cont linesearch -0.167E-03
ZBRENT: extrapolating
opt : 0.8871 next Energy= -116.497010 (dE=-0.506E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116496745728E+03 0.82992E-04 -0.15804E-01 224 0.159E+00 0.105E-01
DAV: 2 -0.116496980793E+03 -0.23506E-03 -0.32157E-03 240 0.199E-01 0.600E-02
DAV: 3 -0.116496977706E+03 0.30864E-05 -0.10307E-04 240 0.418E-02 0.326E-02
DAV: 4 -0.116496993920E+03 -0.16214E-04 -0.56497E-05 240 0.305E-02 0.707E-03
DAV: 5 -0.116496995595E+03 -0.16751E-05 -0.10459E-05 192 0.150E-02
127 F= -.11649700E+03 E0= -.11650090E+03 d E =-.504765E-02 mag= 0.0000
curvature: -3.83 expect dE=-0.445E-01 dE for cont linesearch -0.195E-05
trial: gam= 0.91803 g(F)= 0.116E-01 g(S)= 0.000E+00 ort =-0.224E-03 (trialstep = 0.442E+00)
search vector abs. value= 0.939E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116497839324E+03 -0.84540E-03 -0.10269E+00 208 0.403E+00 0.248E-01
DAV: 2 -0.116499260279E+03 -0.14210E-02 -0.20728E-02 272 0.503E-01 0.161E-01
DAV: 3 -0.116499160851E+03 0.99428E-04 -0.64283E-04 248 0.959E-02 0.880E-02
DAV: 4 -0.116499240846E+03 -0.79994E-04 -0.36737E-04 240 0.757E-02 0.143E-02
DAV: 5 -0.116499248031E+03 -0.71856E-05 -0.64579E-05 256 0.293E-02
128 F= -.11649925E+03 E0= -.11650315E+03 d E =-.225244E-02 mag= -0.0000
trial-energy change: -0.002252 1 .order -0.002252 -0.005048 0.000543
step: 0.3991(harm= 0.3991) dis= 0.00885 next Energy= -116.499274 (dE=-0.228E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116499264199E+03 -0.23353E-04 -0.96630E-03 240 0.390E-01 0.236E-02
DAV: 2 -0.116499277488E+03 -0.13289E-04 -0.18545E-04 256 0.479E-02 0.164E-02
DAV: 3 -0.116499278106E+03 -0.61812E-06 -0.64521E-06 192 0.997E-03
129 F= -.11649928E+03 E0= -.11650318E+03 d E =-.228251E-02 mag= -0.0000
curvature: -1.64 expect dE=-0.198E-01 dE for cont linesearch -0.740E-08
trial: gam= 1.00404 g(F)= 0.121E-01 g(S)= 0.000E+00 ort =-0.206E-04 (trialstep = 0.382E+00)
search vector abs. value= 0.107E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116501397977E+03 -0.21205E-02 -0.85309E-01 208 0.365E+00 0.223E-01
DAV: 2 -0.116502466828E+03 -0.10689E-02 -0.16250E-02 272 0.460E-01 0.143E-01
DAV: 3 -0.116502377296E+03 0.89531E-04 -0.63618E-04 256 0.995E-02 0.758E-02
DAV: 4 -0.116502451899E+03 -0.74603E-04 -0.34887E-04 256 0.736E-02 0.183E-02
DAV: 5 -0.116502454539E+03 -0.26397E-05 -0.70091E-05 240 0.325E-02
130 F= -.11650245E+03 E0= -.11650636E+03 d E =-.317643E-02 mag= 0.0000
trial-energy change: -0.003176 1 .order -0.003163 -0.004594 -0.001731
step: 0.6122(harm= 0.6122) dis= 0.01436 next Energy= -116.502964 (dE=-0.369E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116502584319E+03 -0.13242E-03 -0.31141E-01 224 0.221E+00 0.136E-01
DAV: 2 -0.116502967906E+03 -0.38359E-03 -0.59479E-03 264 0.277E-01 0.864E-02
DAV: 3 -0.116502943454E+03 0.24451E-04 -0.23128E-04 256 0.601E-02 0.455E-02
DAV: 4 -0.116502972720E+03 -0.29266E-04 -0.12235E-04 240 0.439E-02 0.112E-02
DAV: 5 -0.116502975668E+03 -0.29474E-05 -0.25324E-05 240 0.199E-02
131 F= -.11650298E+03 E0= -.11650688E+03 d E =-.369756E-02 mag= 0.0000
curvature: -2.71 expect dE=-0.234E-01 dE for cont linesearch -0.352E-06
trial: gam= 0.75701 g(F)= 0.863E-02 g(S)= 0.000E+00 ort =-0.118E-03 (trialstep = 0.428E+00)
search vector abs. value= 0.696E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116504685748E+03 -0.17130E-02 -0.69807E-01 208 0.332E+00 0.206E-01
DAV: 2 -0.116505679082E+03 -0.99333E-03 -0.13963E-02 248 0.416E-01 0.125E-01
DAV: 3 -0.116505659687E+03 0.19395E-04 -0.35918E-04 224 0.773E-02 0.676E-02
DAV: 4 -0.116505720678E+03 -0.60990E-04 -0.22945E-04 240 0.601E-02 0.105E-02
DAV: 5 -0.116505726042E+03 -0.53644E-05 -0.41437E-05 272 0.249E-02
132 F= -.11650573E+03 E0= -.11650963E+03 d E =-.275037E-02 mag= 0.0000
trial-energy change: -0.002750 1 .order -0.002742 -0.003654 -0.001830
step: 0.8567(harm= 0.8567) dis= 0.01703 next Energy= -116.506636 (dE=-0.366E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116505605121E+03 0.11556E-03 -0.70233E-01 208 0.333E+00 0.207E-01
DAV: 2 -0.116506626155E+03 -0.10210E-02 -0.14112E-02 248 0.418E-01 0.125E-01
DAV: 3 -0.116506594537E+03 0.31617E-04 -0.36234E-04 240 0.775E-02 0.676E-02
DAV: 4 -0.116506652939E+03 -0.58401E-04 -0.22762E-04 240 0.600E-02 0.105E-02
DAV: 5 -0.116506658297E+03 -0.53580E-05 -0.41256E-05 256 0.249E-02
133 F= -.11650666E+03 E0= -.11651057E+03 d E =-.368263E-02 mag= 0.0000
curvature: -3.49 expect dE=-0.429E-01 dE for cont linesearch -0.483E-06
trial: gam= 1.40043 g(F)= 0.123E-01 g(S)= 0.000E+00 ort = 0.982E-04 (trialstep = 0.240E+00)
search vector abs. value= 0.149E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116508045981E+03 -0.13930E-02 -0.50702E-01 208 0.283E+00 0.169E-01
DAV: 2 -0.116508704201E+03 -0.65822E-03 -0.10002E-02 252 0.354E-01 0.108E-01
DAV: 3 -0.116508659352E+03 0.44849E-04 -0.36226E-04 272 0.700E-02 0.614E-02
DAV: 4 -0.116508697561E+03 -0.38209E-04 -0.15803E-04 232 0.492E-02 0.139E-02
DAV: 5 -0.116508705092E+03 -0.75310E-05 -0.26058E-05 240 0.206E-02
134 F= -.11650871E+03 E0= -.11651261E+03 d E =-.204680E-02 mag= 0.0000
trial-energy change: -0.002047 1 .order -0.002048 -0.002980 -0.001116
step: 0.3832(harm= 0.3832) dis= 0.01117 next Energy= -116.509040 (dE=-0.238E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116508824242E+03 -0.12668E-03 -0.18178E-01 208 0.170E+00 0.101E-01
DAV: 2 -0.116509059298E+03 -0.23506E-03 -0.35829E-03 256 0.212E-01 0.645E-02
DAV: 3 -0.116509044793E+03 0.14505E-04 -0.12632E-04 272 0.415E-02 0.364E-02
DAV: 4 -0.116509061240E+03 -0.16447E-04 -0.56741E-05 240 0.293E-02 0.829E-03
DAV: 5 -0.116509065523E+03 -0.42831E-05 -0.94811E-06 208 0.126E-02
135 F= -.11650907E+03 E0= -.11651297E+03 d E =-.240723E-02 mag= 0.0000
curvature: -2.30 expect dE=-0.176E-01 dE for cont linesearch -0.509E-06
trial: gam= 0.61975 g(F)= 0.765E-02 g(S)= 0.000E+00 ort = 0.182E-03 (trialstep = 0.268E+00)
search vector abs. value= 0.651E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116510311430E+03 -0.12502E-02 -0.27364E-01 208 0.208E+00 0.122E-01
DAV: 2 -0.116510638780E+03 -0.32735E-03 -0.47986E-03 248 0.249E-01 0.809E-02
DAV: 3 -0.116510614697E+03 0.24083E-04 -0.14788E-04 256 0.496E-02 0.422E-02
DAV: 4 -0.116510633390E+03 -0.18693E-04 -0.10588E-04 256 0.407E-02 0.937E-03
DAV: 5 -0.116510633861E+03 -0.47093E-06 -0.17689E-05 256 0.198E-02
136 F= -.11651063E+03 E0= -.11651454E+03 d E =-.156834E-02 mag= -0.0000
trial-energy change: -0.001568 1 .order -0.001558 -0.002083 -0.001033
step: 0.5324(harm= 0.5324) dis= 0.00965 next Energy= -116.511131 (dE=-0.207E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116510840432E+03 -0.20704E-03 -0.26482E-01 208 0.205E+00 0.120E-01
DAV: 2 -0.116511160823E+03 -0.32039E-03 -0.46681E-03 232 0.246E-01 0.796E-02
DAV: 3 -0.116511135611E+03 0.25212E-04 -0.14165E-04 240 0.489E-02 0.417E-02
DAV: 4 -0.116511153143E+03 -0.17532E-04 -0.10482E-04 240 0.404E-02 0.955E-03
DAV: 5 -0.116511153881E+03 -0.73842E-06 -0.17793E-05 256 0.202E-02
137 F= -.11651115E+03 E0= -.11651506E+03 d E =-.208836E-02 mag= -0.0000
curvature: -2.23 expect dE=-0.158E-01 dE for cont linesearch -0.196E-07
trial: gam= 0.94384 g(F)= 0.706E-02 g(S)= 0.000E+00 ort =-0.239E-04 (trialstep = 0.321E+00)
search vector abs. value= 0.650E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116512565543E+03 -0.14124E-02 -0.35416E-01 208 0.237E+00 0.149E-01
DAV: 2 -0.116512991173E+03 -0.42563E-03 -0.65325E-03 248 0.286E-01 0.968E-02
DAV: 3 -0.116512957586E+03 0.33587E-04 -0.22285E-04 240 0.637E-02 0.508E-02
DAV: 4 -0.116512987727E+03 -0.30140E-04 -0.15656E-04 240 0.494E-02 0.138E-02
DAV: 5 -0.116512986781E+03 0.94521E-06 -0.28900E-05 272 0.273E-02
138 F= -.11651299E+03 E0= -.11651690E+03 d E =-.183290E-02 mag= -0.0000
trial-energy change: -0.001833 1 .order -0.001828 -0.002261 -0.001396
step: 0.8393(harm= 0.8393) dis= 0.01404 next Energy= -116.514108 (dE=-0.295E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116512974437E+03 0.13290E-04 -0.92038E-01 208 0.383E+00 0.240E-01
DAV: 2 -0.116514090187E+03 -0.11158E-02 -0.16907E-02 272 0.461E-01 0.156E-01
DAV: 3 -0.116513991541E+03 0.98647E-04 -0.58089E-04 240 0.102E-01 0.816E-02
DAV: 4 -0.116514055951E+03 -0.64410E-04 -0.39318E-04 240 0.784E-02 0.217E-02
DAV: 5 -0.116514050969E+03 0.49817E-05 -0.73997E-05 272 0.430E-02
139 F= -.11651405E+03 E0= -.11651797E+03 d E =-.289709E-02 mag= 0.0000
curvature: -3.88 expect dE=-0.256E-01 dE for cont linesearch -0.772E-06
trial: gam= 0.94568 g(F)= 0.660E-02 g(S)= 0.000E+00 ort =-0.114E-03 (trialstep = 0.425E+00)
search vector abs. value= 0.646E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116514798702E+03 -0.74275E-03 -0.61117E-01 208 0.311E+00 0.192E-01
DAV: 2 -0.116515555882E+03 -0.75718E-03 -0.11219E-02 264 0.376E-01 0.127E-01
DAV: 3 -0.116515513925E+03 0.41956E-04 -0.35433E-04 272 0.724E-02 0.648E-02
DAV: 4 -0.116515567758E+03 -0.53832E-04 -0.20713E-04 224 0.570E-02 0.114E-02
DAV: 5 -0.116515571364E+03 -0.36062E-05 -0.30043E-05 272 0.236E-02
140 F= -.11651557E+03 E0= -.11651948E+03 d E =-.152040E-02 mag= 0.0000
trial-energy change: -0.001520 1 .order -0.001492 -0.002759 -0.000226
step: 0.4627(harm= 0.4627) dis= 0.00774 next Energy= -116.515553 (dE=-0.150E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116515582545E+03 -0.14787E-04 -0.49308E-03 224 0.279E-01 0.172E-02
DAV: 2 -0.116515591896E+03 -0.93519E-05 -0.96731E-05 272 0.348E-02
141 F= -.11651559E+03 E0= -.11651950E+03 d E =-.154093E-02 mag= 0.0000
curvature: -2.30 expect dE=-0.174E-01 dE for cont linesearch -0.258E-06
trial: gam= 1.08510 g(F)= 0.755E-02 g(S)= 0.000E+00 ort = 0.851E-04 (trialstep = 0.333E+00)
search vector abs. value= 0.837E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116516721787E+03 -0.11392E-02 -0.50500E-01 208 0.283E+00 0.177E-01
DAV: 2 -0.116517381606E+03 -0.65982E-03 -0.93820E-03 256 0.352E-01 0.117E-01
DAV: 3 -0.116517344181E+03 0.37425E-04 -0.38566E-04 240 0.810E-02 0.595E-02
DAV: 4 -0.116517384656E+03 -0.40475E-04 -0.17656E-04 240 0.558E-02 0.126E-02
DAV: 5 -0.116517387564E+03 -0.29077E-05 -0.34869E-05 272 0.235E-02
142 F= -.11651739E+03 E0= -.11652130E+03 d E =-.179567E-02 mag= 0.0000
trial-energy change: -0.001796 1 .order -0.001777 -0.002547 -0.001006
step: 0.5510(harm= 0.5510) dis= 0.01051 next Energy= -116.517697 (dE=-0.211E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116517430449E+03 -0.45792E-04 -0.21568E-01 224 0.185E+00 0.113E-01
DAV: 2 -0.116517727377E+03 -0.29693E-03 -0.40749E-03 256 0.231E-01 0.739E-02
DAV: 3 -0.116517712561E+03 0.14816E-04 -0.15166E-04 240 0.508E-02 0.390E-02
DAV: 4 -0.116517730387E+03 -0.17826E-04 -0.78021E-05 240 0.370E-02 0.811E-03
DAV: 5 -0.116517731999E+03 -0.16116E-05 -0.14325E-05 240 0.156E-02
143 F= -.11651773E+03 E0= -.11652164E+03 d E =-.214010E-02 mag= 0.0000
curvature: -3.02 expect dE=-0.114E-01 dE for cont linesearch -0.166E-08
trial: gam= 0.58307 g(F)= 0.376E-02 g(S)= 0.000E+00 ort =-0.679E-05 (trialstep = 0.377E+00)
search vector abs. value= 0.322E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116518559386E+03 -0.82900E-03 -0.22208E-01 208 0.188E+00 0.119E-01
DAV: 2 -0.116518810221E+03 -0.25083E-03 -0.39279E-03 240 0.225E-01 0.765E-02
DAV: 3 -0.116518795631E+03 0.14590E-04 -0.12240E-04 256 0.484E-02 0.396E-02
DAV: 4 -0.116518816393E+03 -0.20762E-04 -0.96726E-05 256 0.394E-02 0.837E-03
DAV: 5 -0.116518816810E+03 -0.41693E-06 -0.16173E-05 240 0.160E-02
144 F= -.11651882E+03 E0= -.11652273E+03 d E =-.108481E-02 mag= 0.0000
trial-energy change: -0.001085 1 .order -0.001057 -0.001416 -0.000698
step: 0.7435(harm= 0.7435) dis= 0.00903 next Energy= -116.519129 (dE=-0.140E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116518950132E+03 -0.13374E-03 -0.21046E-01 208 0.183E+00 0.116E-01
DAV: 2 -0.116519189074E+03 -0.23894E-03 -0.37378E-03 240 0.219E-01 0.744E-02
DAV: 3 -0.116519173567E+03 0.15507E-04 -0.11537E-04 256 0.471E-02 0.387E-02
DAV: 4 -0.116519191641E+03 -0.18074E-04 -0.93565E-05 240 0.389E-02 0.832E-03
DAV: 5 -0.116519191930E+03 -0.28828E-06 -0.15795E-05 240 0.158E-02
145 F= -.11651919E+03 E0= -.11652310E+03 d E =-.145993E-02 mag= 0.0000
curvature: -3.19 expect dE=-0.128E-01 dE for cont linesearch -0.586E-07
trial: gam= 1.04848 g(F)= 0.402E-02 g(S)= 0.000E+00 ort = 0.243E-04 (trialstep = 0.367E+00)
search vector abs. value= 0.395E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116520095368E+03 -0.90373E-03 -0.25970E-01 208 0.201E+00 0.130E-01
DAV: 2 -0.116520359819E+03 -0.26445E-03 -0.44700E-03 240 0.242E-01 0.826E-02
DAV: 3 -0.116520328970E+03 0.30850E-04 -0.17811E-04 272 0.575E-02 0.452E-02
DAV: 4 -0.116520352075E+03 -0.23105E-04 -0.11458E-04 224 0.418E-02 0.103E-02
DAV: 5 -0.116520352509E+03 -0.43473E-06 -0.22361E-05 272 0.218E-02
146 F= -.11652035E+03 E0= -.11652426E+03 d E =-.116058E-02 mag= 0.0000
trial-energy change: -0.001161 1 .order -0.001143 -0.001486 -0.000799
step: 0.7945(harm= 0.7945) dis= 0.01167 next Energy= -116.520799 (dE=-0.161E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116520480739E+03 -0.12866E-03 -0.35072E-01 208 0.234E+00 0.152E-01
DAV: 2 -0.116520833778E+03 -0.35304E-03 -0.59959E-03 240 0.281E-01 0.962E-02
DAV: 3 -0.116520789292E+03 0.44486E-04 -0.24358E-04 256 0.669E-02 0.522E-02
DAV: 4 -0.116520816754E+03 -0.27462E-04 -0.14999E-04 240 0.477E-02 0.119E-02
DAV: 5 -0.116520816988E+03 -0.23463E-06 -0.31392E-05 272 0.253E-02
147 F= -.11652082E+03 E0= -.11652472E+03 d E =-.162506E-02 mag= 0.0000
curvature: -3.88 expect dE=-0.248E-01 dE for cont linesearch -0.205E-07
trial: gam= 1.65712 g(F)= 0.639E-02 g(S)= 0.000E+00 ort =-0.145E-04 (trialstep = 0.156E+00)
search vector abs. value= 0.115E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116521468881E+03 -0.65213E-03 -0.13015E-01 208 0.142E+00 0.948E-02
DAV: 2 -0.116521606958E+03 -0.13808E-03 -0.22249E-03 256 0.171E-01 0.585E-02
DAV: 3 -0.116521593741E+03 0.13217E-04 -0.82990E-05 240 0.388E-02 0.303E-02
DAV: 4 -0.116521602869E+03 -0.91282E-05 -0.47455E-05 240 0.270E-02
148 F= -.11652160E+03 E0= -.11652551E+03 d E =-.785881E-03 mag= 0.0000
trial-energy change: -0.000786 1 .order -0.000765 -0.000992 -0.000538
step: 0.3403(harm= 0.3403) dis= 0.00851 next Energy= -116.521900 (dE=-0.108E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116521812653E+03 -0.21891E-03 -0.18356E-01 208 0.168E+00 0.113E-01
DAV: 2 -0.116522010632E+03 -0.19798E-03 -0.31678E-03 256 0.204E-01 0.698E-02
DAV: 3 -0.116521990550E+03 0.20082E-04 -0.11452E-04 224 0.459E-02 0.366E-02
DAV: 4 -0.116522002785E+03 -0.12235E-04 -0.72416E-05 240 0.334E-02 0.751E-03
DAV: 5 -0.116522003320E+03 -0.53461E-06 -0.12987E-05 240 0.171E-02
149 F= -.11652200E+03 E0= -.11652591E+03 d E =-.118633E-02 mag= -0.0000
curvature: -3.07 expect dE=-0.857E-02 dE for cont linesearch -0.719E-05
trial: gam= 0.31252 g(F)= 0.279E-02 g(S)= 0.000E+00 ort = 0.519E-03 (trialstep = 0.193E+00)
search vector abs. value= 0.143E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116522492704E+03 -0.48992E-03 -0.20133E-02 224 0.556E-01 0.395E-02
DAV: 2 -0.116522512153E+03 -0.19449E-04 -0.35193E-04 256 0.697E-02 0.254E-02
DAV: 3 -0.116522511127E+03 0.10267E-05 -0.27267E-05 256 0.200E-02
150 F= -.11652251E+03 E0= -.11652642E+03 d E =-.507807E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000508 1 .order -0.000501 -0.000569 -0.000433
step: 0.7707(harm= 0.8039) dis= 0.00589 next Energy= -116.523190 (dE=-0.119E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116523069661E+03 -0.55751E-03 -0.17992E-01 208 0.166E+00 0.119E-01
DAV: 2 -0.116523224144E+03 -0.15448E-03 -0.30604E-03 256 0.205E-01 0.770E-02
DAV: 3 -0.116523197917E+03 0.26227E-04 -0.24330E-04 240 0.594E-02 0.346E-02
DAV: 4 -0.116523214144E+03 -0.16227E-04 -0.62077E-05 256 0.312E-02 0.111E-02
DAV: 5 -0.116523215362E+03 -0.12180E-05 -0.69827E-06 192 0.133E-02
151 F= -.11652322E+03 E0= -.11652713E+03 d E =-.121204E-02 mag= -0.0000
curvature: -1.94 expect dE=-0.443E-02 dE for cont linesearch -0.150E-05
trial: gam= 0.90278 g(F)= 0.228E-02 g(S)= 0.000E+00 ort = 0.105E-03 (trialstep = 0.308E+00)
search vector abs. value= 0.141E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116523724261E+03 -0.51012E-03 -0.61039E-02 224 0.979E-01 0.657E-02
DAV: 2 -0.116523790353E+03 -0.66092E-04 -0.10741E-03 272 0.116E-01 0.413E-02
DAV: 3 -0.116523784794E+03 0.55595E-05 -0.35533E-05 240 0.240E-02
152 F= -.11652378E+03 E0= -.11652769E+03 d E =-.569431E-03 mag= -0.0000
trial-energy change: -0.000569 1 .order -0.000569 -0.000732 -0.000407
step: 0.6946(harm= 0.6946) dis= 0.00576 next Energy= -116.524040 (dE=-0.824E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116523949886E+03 -0.15953E-03 -0.94695E-02 240 0.122E+00 0.842E-02
DAV: 2 -0.116524040836E+03 -0.90949E-04 -0.15821E-03 272 0.141E-01 0.521E-02
DAV: 3 -0.116524035301E+03 0.55344E-05 -0.64793E-05 272 0.313E-02
153 F= -.11652404E+03 E0= -.11652794E+03 d E =-.819939E-03 mag= -0.0000
curvature: -2.07 expect dE=-0.845E-02 dE for cont linesearch -0.759E-07
trial: gam= 1.81005 g(F)= 0.408E-02 g(S)= 0.000E+00 ort =-0.228E-04 (trialstep = 0.108E+00)
search vector abs. value= 0.503E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116524404183E+03 -0.36335E-03 -0.28303E-02 240 0.674E-01 0.483E-02
DAV: 2 -0.116524429678E+03 -0.25495E-04 -0.45293E-04 272 0.769E-02 0.287E-02
DAV: 3 -0.116524428577E+03 0.11009E-05 -0.23201E-05 240 0.202E-02
154 F= -.11652443E+03 E0= -.11652834E+03 d E =-.393276E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000393 1 .order -0.000387 -0.000438 -0.000337
step: 0.4333(harm= 0.4688) dis= 0.00698 next Energy= -116.524982 (dE=-0.947E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116524698713E+03 -0.26904E-03 -0.25862E-01 224 0.203E+00 0.140E-01
DAV: 2 -0.116524968101E+03 -0.26939E-03 -0.42960E-03 240 0.237E-01 0.844E-02
DAV: 3 -0.116524936172E+03 0.31928E-04 -0.18066E-04 256 0.557E-02 0.424E-02
DAV: 4 -0.116524955905E+03 -0.19733E-04 -0.99103E-05 272 0.407E-02 0.107E-02
DAV: 5 -0.116524956275E+03 -0.36934E-06 -0.17106E-05 240 0.180E-02
155 F= -.11652496E+03 E0= -.11652887E+03 d E =-.920973E-03 mag= -0.0000
curvature: -2.89 expect dE=-0.521E-02 dE for cont linesearch -0.581E-06
trial: gam= 0.36087 g(F)= 0.180E-02 g(S)= 0.000E+00 ort = 0.101E-03 (trialstep = 0.173E+00)
search vector abs. value= 0.843E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525216241E+03 -0.26034E-03 -0.13124E-02 224 0.459E-01 0.322E-02
DAV: 2 -0.116525235187E+03 -0.18946E-04 -0.27011E-04 256 0.598E-02 0.192E-02
DAV: 3 -0.116525234254E+03 0.93333E-06 -0.80685E-06 224 0.142E-02
156 F= -.11652523E+03 E0= -.11652915E+03 d E =-.277979E-03 mag= -0.0000
trial-energy change: -0.000278 1 .order -0.000278 -0.000318 -0.000238
step: 0.6878(harm= 0.6878) dis= 0.00425 next Energy= -116.525588 (dE=-0.631E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525409101E+03 -0.17391E-03 -0.11451E-01 240 0.136E+00 0.952E-02
DAV: 2 -0.116525551446E+03 -0.14234E-03 -0.22597E-03 272 0.173E-01 0.568E-02
DAV: 3 -0.116525534568E+03 0.16878E-04 -0.77202E-05 256 0.406E-02 0.314E-02
DAV: 4 -0.116525544737E+03 -0.10170E-04 -0.72376E-05 240 0.360E-02 0.830E-03
DAV: 5 -0.116525544422E+03 0.31518E-06 -0.12156E-05 256 0.153E-02
157 F= -.11652554E+03 E0= -.11652946E+03 d E =-.588147E-03 mag= 0.0000
curvature: -1.58 expect dE=-0.328E-02 dE for cont linesearch -0.603E-05
trial: gam= 1.28225 g(F)= 0.208E-02 g(S)= 0.000E+00 ort =-0.179E-03 (trialstep = 0.150E+00)
search vector abs. value= 0.155E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116525777820E+03 -0.23308E-03 -0.16890E-02 224 0.517E-01 0.333E-02
DAV: 2 -0.116525797466E+03 -0.19646E-04 -0.32084E-04 240 0.641E-02 0.207E-02
DAV: 3 -0.116525796206E+03 0.12599E-05 -0.10060E-05 208 0.148E-02
158 F= -.11652580E+03 E0= -.11652971E+03 d E =-.251784E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000252 1 .order -0.000253 -0.000278 -0.000229
step: 0.6017(harm= 0.8470) dis= 0.00517 next Energy= -116.526327 (dE=-0.783E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526046749E+03 -0.24928E-03 -0.15022E-01 208 0.154E+00 0.100E-01
DAV: 2 -0.116526204615E+03 -0.15787E-03 -0.27126E-03 256 0.187E-01 0.620E-02
DAV: 3 -0.116526192749E+03 0.11867E-04 -0.99168E-05 272 0.418E-02 0.330E-02
DAV: 4 -0.116526205075E+03 -0.12326E-04 -0.58475E-05 240 0.318E-02 0.738E-03
DAV: 5 -0.116526206253E+03 -0.11782E-05 -0.10932E-05 240 0.138E-02
159 F= -.11652621E+03 E0= -.11653012E+03 d E =-.661831E-03 mag= 0.0000
curvature: -3.11 expect dE=-0.965E-02 dE for cont linesearch -0.155E-04
trial: gam= 1.13435 g(F)= 0.311E-02 g(S)= 0.000E+00 ort = 0.278E-03 (trialstep = 0.158E+00)
search vector abs. value= 0.236E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526629371E+03 -0.42430E-03 -0.27483E-02 240 0.656E-01 0.448E-02
DAV: 2 -0.116526660296E+03 -0.30925E-04 -0.49536E-04 240 0.812E-02 0.264E-02
DAV: 3 -0.116526658749E+03 0.15474E-05 -0.19054E-05 240 0.188E-02
160 F= -.11652666E+03 E0= -.11653057E+03 d E =-.452496E-03 mag= 0.0000
trial-energy change: -0.000452 1 .order -0.000453 -0.000539 -0.000367
step: 0.4938(harm= 0.4938) dis= 0.00498 next Energy= -116.527051 (dE=-0.844E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116526908374E+03 -0.24808E-03 -0.12394E-01 240 0.139E+00 0.962E-02
DAV: 2 -0.116527039076E+03 -0.13070E-03 -0.21653E-03 272 0.169E-01 0.568E-02
DAV: 3 -0.116527028451E+03 0.10625E-04 -0.88031E-05 272 0.390E-02 0.284E-02
DAV: 4 -0.116527034218E+03 -0.57670E-05 -0.34939E-05 240 0.247E-02
161 F= -.11652703E+03 E0= -.11653094E+03 d E =-.827966E-03 mag= 0.0000
curvature: -1.71 expect dE=-0.277E-02 dE for cont linesearch -0.311E-05
trial: gam= 0.83578 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.208E-03 (trialstep = 0.225E+00)
search vector abs. value= 0.178E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527302283E+03 -0.27383E-03 -0.35025E-02 256 0.733E-01 0.535E-02
DAV: 2 -0.116527332807E+03 -0.30524E-04 -0.55435E-04 208 0.865E-02 0.309E-02
DAV: 3 -0.116527331299E+03 0.15083E-05 -0.30211E-05 272 0.223E-02
162 F= -.11652733E+03 E0= -.11653124E+03 d E =-.297080E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000297 1 .order -0.000287 -0.000326 -0.000249
step: 0.8991(harm= 0.9451) dis= 0.00766 next Energy= -116.527720 (dE=-0.686E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116527399240E+03 -0.66433E-04 -0.31186E-01 208 0.219E+00 0.159E-01
DAV: 2 -0.116527664370E+03 -0.26513E-03 -0.47915E-03 216 0.254E-01 0.928E-02
DAV: 3 -0.116527640236E+03 0.24133E-04 -0.26804E-04 256 0.653E-02 0.463E-02
DAV: 4 -0.116527662565E+03 -0.22329E-04 -0.83569E-05 240 0.361E-02 0.107E-02
DAV: 5 -0.116527664044E+03 -0.14794E-05 -0.13073E-05 240 0.174E-02
163 F= -.11652766E+03 E0= -.11653157E+03 d E =-.629826E-03 mag= -0.0000
curvature: -5.77 expect dE=-0.144E-01 dE for cont linesearch -0.102E-04
trial: gam= 1.27187 g(F)= 0.249E-02 g(S)= 0.000E+00 ort =-0.177E-03 (trialstep = 0.208E+00)
search vector abs. value= 0.308E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528019656E+03 -0.35709E-03 -0.52685E-02 208 0.897E-01 0.621E-02
DAV: 2 -0.116528071635E+03 -0.51979E-04 -0.83455E-04 256 0.106E-01 0.393E-02
DAV: 3 -0.116528069013E+03 0.26214E-05 -0.32112E-05 272 0.238E-02
164 F= -.11652807E+03 E0= -.11653198E+03 d E =-.404969E-03 mag= -0.0000
trial-energy change: -0.000405 1 .order -0.000402 -0.000470 -0.000334
step: 0.7163(harm= 0.7163) dis= 0.00820 next Energy= -116.528475 (dE=-0.811E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528185488E+03 -0.11385E-03 -0.31369E-01 224 0.219E+00 0.153E-01
DAV: 2 -0.116528471247E+03 -0.28576E-03 -0.48533E-03 272 0.255E-01 0.966E-02
DAV: 3 -0.116528443339E+03 0.27908E-04 -0.19496E-04 240 0.579E-02 0.456E-02
DAV: 4 -0.116528464702E+03 -0.21363E-04 -0.97941E-05 256 0.400E-02 0.939E-03
DAV: 5 -0.116528464191E+03 0.51074E-06 -0.14175E-05 256 0.180E-02
165 F= -.11652846E+03 E0= -.11653238E+03 d E =-.800146E-03 mag= -0.0000
curvature: -4.88 expect dE=-0.153E-01 dE for cont linesearch -0.211E-05
trial: gam= 1.17059 g(F)= 0.313E-02 g(S)= 0.000E+00 ort =-0.115E-03 (trialstep = 0.211E+00)
search vector abs. value= 0.451E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116528966554E+03 -0.50185E-03 -0.80011E-02 240 0.111E+00 0.784E-02
DAV: 2 -0.116529045819E+03 -0.79265E-04 -0.12490E-03 272 0.128E-01 0.492E-02
DAV: 3 -0.116529038158E+03 0.76611E-05 -0.50207E-05 256 0.330E-02
166 F= -.11652904E+03 E0= -.11653296E+03 d E =-.573967E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000574 1 .order -0.000577 -0.000634 -0.000520
step: 0.8457(harm= 1.1790) dis= 0.01142 next Energy= -116.530232 (dE=-0.177E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529364928E+03 -0.31911E-03 -0.71462E-01 208 0.332E+00 0.237E-01
DAV: 2 -0.116530039067E+03 -0.67414E-03 -0.10909E-02 224 0.377E-01 0.147E-01
DAV: 3 -0.116529960565E+03 0.78502E-04 -0.42932E-04 256 0.947E-02 0.734E-02
DAV: 4 -0.116530026494E+03 -0.65929E-04 -0.31482E-04 224 0.706E-02 0.188E-02
DAV: 5 -0.116530020628E+03 0.58663E-05 -0.55704E-05 272 0.348E-02
167 F= -.11653002E+03 E0= -.11653394E+03 d E =-.155644E-02 mag= -0.0000
curvature: -7.81 expect dE=-0.130E-01 dE for cont linesearch -0.660E-04
ZBRENT: extrapolating
opt : 1.0579 next Energy= -116.530086 (dE=-0.162E-02)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116529999447E+03 0.27046E-04 -0.80473E-02 208 0.111E+00 0.792E-02
DAV: 2 -0.116530081763E+03 -0.82315E-04 -0.12782E-03 272 0.129E-01 0.491E-02
DAV: 3 -0.116530075521E+03 0.62417E-05 -0.50228E-05 240 0.331E-02
168 F= -.11653008E+03 E0= -.11653399E+03 d E =-.161133E-02 mag= -0.0000
curvature: -7.76 expect dE=-0.190E-01 dE for cont linesearch -0.694E-07
trial: gam= 0.85128 g(F)= 0.245E-02 g(S)= 0.000E+00 ort =-0.201E-04 (trialstep = 0.381E+00)
search vector abs. value= 0.351E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116530613800E+03 -0.53204E-03 -0.18518E-01 208 0.168E+00 0.118E-01
DAV: 2 -0.116530772769E+03 -0.15897E-03 -0.27486E-03 256 0.190E-01 0.730E-02
DAV: 3 -0.116530772126E+03 0.64292E-06 -0.14481E-04 256 0.470E-02 0.319E-02
DAV: 4 -0.116530782570E+03 -0.10444E-04 -0.44398E-05 256 0.294E-02 0.717E-03
DAV: 5 -0.116530783587E+03 -0.10171E-05 -0.69348E-06 208 0.108E-02
169 F= -.11653078E+03 E0= -.11653470E+03 d E =-.708066E-03 mag= -0.0000
trial-energy change: -0.000708 1 .order -0.000689 -0.000926 -0.000451
step: 0.7429(harm= 0.7429) dis= 0.00830 next Energy= -116.530979 (dE=-0.903E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116530860187E+03 -0.77618E-04 -0.16941E-01 224 0.161E+00 0.111E-01
DAV: 2 -0.116531014420E+03 -0.15423E-03 -0.25608E-03 240 0.183E-01 0.690E-02
DAV: 3 -0.116531006883E+03 0.75363E-05 -0.11406E-04 256 0.439E-02 0.305E-02
DAV: 4 -0.116531015231E+03 -0.83471E-05 -0.48925E-05 256 0.292E-02
170 F= -.11653102E+03 E0= -.11653493E+03 d E =-.939710E-03 mag= -0.0000
curvature: -5.36 expect dE=-0.116E-01 dE for cont linesearch -0.233E-05
trial: gam= 0.86603 g(F)= 0.217E-02 g(S)= 0.000E+00 ort =-0.123E-03 (trialstep = 0.453E+00)
search vector abs. value= 0.283E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531229317E+03 -0.22243E-03 -0.25899E-01 240 0.200E+00 0.138E-01
DAV: 2 -0.116531538012E+03 -0.30870E-03 -0.46433E-03 224 0.247E-01 0.822E-02
DAV: 3 -0.116531520058E+03 0.17954E-04 -0.17479E-04 256 0.538E-02 0.428E-02
DAV: 4 -0.116531537572E+03 -0.17514E-04 -0.88133E-05 256 0.404E-02 0.796E-03
DAV: 5 -0.116531539524E+03 -0.19518E-05 -0.14452E-05 256 0.159E-02
171 F= -.11653154E+03 E0= -.11653545E+03 d E =-.524294E-03 mag= -0.0000
trial-energy change: -0.000524 1 .order -0.000479 -0.000934 -0.000024
step: 0.4625(harm= 0.4653) dis= 0.00457 next Energy= -116.531540 (dE=-0.525E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531541922E+03 -0.43498E-05 -0.12412E-04 224 0.443E-02 0.407E-03
DAV: 2 -0.116531543393E+03 -0.14706E-05 -0.34630E-06 240 0.721E-03
172 F= -.11653154E+03 E0= -.11653546E+03 d E =-.528162E-03 mag= -0.0000
curvature: -3.02 expect dE=-0.482E-02 dE for cont linesearch -0.320E-06
trial: gam= 0.75642 g(F)= 0.160E-02 g(S)= 0.000E+00 ort = 0.548E-04 (trialstep = 0.455E+00)
search vector abs. value= 0.179E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531780461E+03 -0.23854E-03 -0.18163E-01 208 0.169E+00 0.116E-01
DAV: 2 -0.116531982391E+03 -0.20193E-03 -0.33050E-03 240 0.209E-01 0.666E-02
DAV: 3 -0.116531966120E+03 0.16271E-04 -0.12605E-04 256 0.458E-02 0.372E-02
DAV: 4 -0.116531977198E+03 -0.11078E-04 -0.65760E-05 240 0.340E-02 0.721E-03
DAV: 5 -0.116531978182E+03 -0.98364E-06 -0.12363E-05 256 0.149E-02
173 F= -.11653198E+03 E0= -.11653590E+03 d E =-.434789E-03 mag= 0.0000
trial-energy change: -0.000435 1 .order -0.000427 -0.000745 -0.000108
step: 0.5324(harm= 0.5324) dis= 0.00445 next Energy= -116.531979 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116531982838E+03 -0.56401E-05 -0.52915E-03 224 0.288E-01 0.202E-02
DAV: 2 -0.116531989755E+03 -0.69164E-05 -0.10227E-04 288 0.365E-02 0.114E-02
DAV: 3 -0.116531989537E+03 0.21741E-06 -0.29603E-06 176 0.827E-03
174 F= -.11653199E+03 E0= -.11653591E+03 d E =-.446144E-03 mag= 0.0000
curvature: -2.90 expect dE=-0.366E-02 dE for cont linesearch -0.151E-06
trial: gam= 0.80591 g(F)= 0.126E-02 g(S)= 0.000E+00 ort = 0.305E-04 (trialstep = 0.470E+00)
search vector abs. value= 0.129E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532226439E+03 -0.23668E-03 -0.12309E-01 240 0.139E+00 0.919E-02
DAV: 2 -0.116532340320E+03 -0.11388E-03 -0.21167E-03 224 0.168E-01 0.589E-02
DAV: 3 -0.116532325524E+03 0.14796E-04 -0.95062E-05 272 0.423E-02 0.314E-02
DAV: 4 -0.116532334883E+03 -0.93594E-05 -0.58466E-05 240 0.297E-02
175 F= -.11653233E+03 E0= -.11653626E+03 d E =-.345346E-03 mag= 0.0000
trial-energy change: -0.000345 1 .order -0.000320 -0.000604 -0.000037
step: 0.5010(harm= 0.5010) dis= 0.00374 next Energy= -116.532311 (dE=-0.322E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532337988E+03 -0.12465E-04 -0.57412E-04 288 0.942E-02 0.838E-03
DAV: 2 -0.116532338833E+03 -0.84427E-06 -0.15439E-05 176 0.154E-02
176 F= -.11653234E+03 E0= -.11653626E+03 d E =-.349295E-03 mag= 0.0000
curvature: -2.52 expect dE=-0.124E-02 dE for cont linesearch -0.249E-05
ZBRENT: increasing intervall
opt : 0.5619 next Energy= -116.532348 (dE=-0.358E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532341387E+03 -0.33982E-05 -0.20724E-03 256 0.180E-01 0.139E-02
DAV: 2 -0.116532342386E+03 -0.99978E-06 -0.32685E-05 256 0.211E-02
177 F= -.11653234E+03 E0= -.11653626E+03 d E =-.352849E-03 mag= 0.0000
curvature: -9.11 expect dE=-0.546E-02 dE for cont linesearch -0.119E-05
trial: gam= 0.46483 g(F)= 0.599E-03 g(S)= 0.000E+00 ort =-0.411E-04 (trialstep = 0.489E+00)
search vector abs. value= 0.335E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532525320E+03 -0.18393E-03 -0.33919E-02 224 0.735E-01 0.547E-02
DAV: 2 -0.116532547637E+03 -0.22317E-04 -0.57858E-04 256 0.885E-02 0.326E-02
DAV: 3 -0.116532546770E+03 0.86778E-06 -0.38156E-05 256 0.244E-02
178 F= -.11653255E+03 E0= -.11653646E+03 d E =-.204383E-03 mag= 0.0000
trial-energy change: -0.000204 1 .order -0.000201 -0.000283 -0.000118
step: 0.8390(harm= 0.8390) dis= 0.00293 next Energy= -116.532586 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532583225E+03 -0.35587E-04 -0.17148E-02 240 0.523E-01 0.399E-02
DAV: 2 -0.116532592538E+03 -0.93128E-05 -0.28290E-04 240 0.621E-02 0.233E-02
DAV: 3 -0.116532592810E+03 -0.27194E-06 -0.19075E-05 240 0.177E-02
179 F= -.11653259E+03 E0= -.11653651E+03 d E =-.250423E-03 mag= 0.0000
curvature: -2.42 expect dE=-0.141E-02 dE for cont linesearch -0.836E-09
trial: gam= 0.94657 g(F)= 0.582E-03 g(S)= 0.000E+00 ort = 0.108E-05 (trialstep = 0.522E+00)
search vector abs. value= 0.359E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532749766E+03 -0.15723E-03 -0.52257E-02 224 0.920E-01 0.614E-02
DAV: 2 -0.116532815390E+03 -0.65624E-04 -0.96672E-04 240 0.113E-01 0.361E-02
DAV: 3 -0.116532812704E+03 0.26861E-05 -0.33187E-05 272 0.233E-02
180 F= -.11653281E+03 E0= -.11653673E+03 d E =-.219894E-03 mag= 0.0000
trial-energy change: -0.000220 1 .order -0.000222 -0.000304 -0.000139
step: 0.9614(harm= 0.9614) dis= 0.00299 next Energy= -116.532873 (dE=-0.280E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116532826692E+03 -0.11302E-04 -0.36384E-02 240 0.768E-01 0.513E-02
DAV: 2 -0.116532868141E+03 -0.41449E-04 -0.63632E-04 256 0.917E-02 0.298E-02
DAV: 3 -0.116532866608E+03 0.15329E-05 -0.22932E-05 240 0.197E-02
181 F= -.11653287E+03 E0= -.11653678E+03 d E =-.273799E-03 mag= 0.0000
curvature: -2.96 expect dE=-0.300E-02 dE for cont linesearch -0.113E-06
trial: gam= 1.75976 g(F)= 0.101E-02 g(S)= 0.000E+00 ort =-0.117E-04 (trialstep = 0.181E+00)
search vector abs. value= 0.121E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533002901E+03 -0.13476E-03 -0.17543E-02 240 0.529E-01 0.348E-02
DAV: 2 -0.116533020087E+03 -0.17187E-04 -0.29208E-04 288 0.606E-02 0.222E-02
DAV: 3 -0.116533019512E+03 0.57568E-06 -0.77997E-06 192 0.118E-02
182 F= -.11653302E+03 E0= -.11653694E+03 d E =-.152904E-03 mag= 0.0000
trial-energy change: -0.000153 1 .order -0.000155 -0.000180 -0.000130
step: 0.6498(harm= 0.6498) dis= 0.00359 next Energy= -116.533190 (dE=-0.323E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533045568E+03 -0.25481E-04 -0.11950E-01 240 0.138E+00 0.886E-02
DAV: 2 -0.116533170805E+03 -0.12524E-03 -0.20344E-03 208 0.162E-01 0.560E-02
DAV: 3 -0.116533165761E+03 0.50441E-05 -0.73750E-05 256 0.348E-02
183 F= -.11653317E+03 E0= -.11653708E+03 d E =-.299153E-03 mag= 0.0000
curvature: -3.95 expect dE=-0.466E-02 dE for cont linesearch -0.170E-06
trial: gam= 1.15196 g(F)= 0.118E-02 g(S)= 0.000E+00 ort =-0.228E-04 (trialstep = 0.193E+00)
search vector abs. value= 0.172E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533323490E+03 -0.15268E-03 -0.26566E-02 208 0.650E-01 0.460E-02
DAV: 2 -0.116533348499E+03 -0.25009E-04 -0.48305E-04 240 0.789E-02 0.280E-02
DAV: 3 -0.116533349788E+03 -0.12892E-05 -0.24707E-05 256 0.184E-02
184 F= -.11653335E+03 E0= -.11653727E+03 d E =-.184027E-03 mag= 0.0000
trial-energy change: -0.000184 1 .order -0.000172 -0.000224 -0.000121
step: 0.4203(harm= 0.4203) dis= 0.00281 next Energy= -116.533409 (dE=-0.243E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533388572E+03 -0.40073E-04 -0.37259E-02 240 0.767E-01 0.542E-02
DAV: 2 -0.116533423478E+03 -0.34907E-04 -0.66868E-04 240 0.935E-02 0.335E-02
DAV: 3 -0.116533423776E+03 -0.29799E-06 -0.32688E-05 272 0.222E-02
185 F= -.11653342E+03 E0= -.11653734E+03 d E =-.258015E-03 mag= 0.0000
curvature: -3.12 expect dE=-0.222E-02 dE for cont linesearch -0.593E-07
trial: gam= 0.54410 g(F)= 0.711E-03 g(S)= 0.000E+00 ort = 0.181E-04 (trialstep = 0.239E+00)
search vector abs. value= 0.581E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533569401E+03 -0.14592E-03 -0.15094E-02 240 0.492E-01 0.335E-02
DAV: 2 -0.116533584745E+03 -0.15344E-04 -0.27176E-04 240 0.587E-02 0.203E-02
DAV: 3 -0.116533584922E+03 -0.17689E-06 -0.10278E-05 192 0.145E-02
186 F= -.11653358E+03 E0= -.11653750E+03 d E =-.161146E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000161 1 .order -0.000159 -0.000172 -0.000146
step: 0.9553(harm= 1.5789) dis= 0.00408 next Energy= -116.533993 (dE=-0.569E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533723678E+03 -0.13893E-03 -0.13746E-01 240 0.148E+00 0.958E-02
DAV: 2 -0.116533884960E+03 -0.16128E-03 -0.25383E-03 240 0.179E-01 0.588E-02
DAV: 3 -0.116533877623E+03 0.73371E-05 -0.80272E-05 240 0.389E-02
187 F= -.11653388E+03 E0= -.11653779E+03 d E =-.453846E-03 mag= -0.0000
curvature: -4.98 expect dE=-0.346E-02 dE for cont linesearch -0.507E-04
ZBRENT: increasing intervall
opt : 2.3883 next Energy= -116.533697 (dE=-0.273E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533055810E+03 0.82915E-03 -0.54774E-01 224 0.296E+00 0.192E-01
DAV: 2 -0.116533689841E+03 -0.63403E-03 -0.10090E-02 240 0.356E-01 0.117E-01
DAV: 3 -0.116533663231E+03 0.26610E-04 -0.32920E-04 240 0.784E-02 0.636E-02
DAV: 4 -0.116533703615E+03 -0.40384E-04 -0.22137E-04 240 0.643E-02 0.144E-02
DAV: 5 -0.116533704079E+03 -0.46315E-06 -0.45587E-05 256 0.279E-02
188 F= -.11653370E+03 E0= -.11653762E+03 d E =-.280302E-03 mag= -0.0000
curvature: 17.74 expect dE= 0.794E-01 dE for cont linesearch 0.762E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 1.4243 next Energy= -116.533935 (dE=-0.511E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533639354E+03 0.64261E-04 -0.25005E-01 208 0.199E+00 0.127E-01
DAV: 2 -0.116533941549E+03 -0.30219E-03 -0.45516E-03 240 0.240E-01 0.793E-02
DAV: 3 -0.116533929976E+03 0.11572E-04 -0.15697E-04 240 0.542E-02 0.424E-02
DAV: 4 -0.116533951086E+03 -0.21110E-04 -0.99408E-05 232 0.428E-02 0.938E-03
DAV: 5 -0.116533951395E+03 -0.30859E-06 -0.19690E-05 256 0.185E-02
189 F= -.11653395E+03 E0= -.11653787E+03 d E =-.527619E-03 mag= -0.0000
curvature: -1.33 expect dE=-0.187E-02 dE for cont linesearch -0.232E-06
trial: gam= 2.02873 g(F)= 0.141E-02 g(S)= 0.000E+00 ort = 0.319E-04 (trialstep = 0.109E+00)
search vector abs. value= 0.255E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534078979E+03 -0.12789E-03 -0.13864E-02 232 0.469E-01 0.298E-02
DAV: 2 -0.116534095470E+03 -0.16491E-04 -0.25359E-04 256 0.573E-02 0.186E-02
DAV: 3 -0.116534094780E+03 0.68968E-06 -0.81991E-06 208 0.122E-02
190 F= -.11653409E+03 E0= -.11653801E+03 d E =-.143385E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000143 1 .order -0.000146 -0.000160 -0.000131
step: 0.4345(harm= 0.5993) dis= 0.00411 next Energy= -116.534394 (dE=-0.443E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534204919E+03 -0.10945E-03 -0.12428E-01 224 0.141E+00 0.903E-02
DAV: 2 -0.116534355989E+03 -0.15107E-03 -0.23146E-03 240 0.172E-01 0.549E-02
DAV: 3 -0.116534349719E+03 0.62703E-05 -0.75965E-05 272 0.359E-02
191 F= -.11653435E+03 E0= -.11653827E+03 d E =-.398324E-03 mag= -0.0000
curvature: -4.58 expect dE=-0.269E-02 dE for cont linesearch -0.333E-04
ZBRENT: increasing intervall
opt : 1.0863 next Energy= -116.534122 (dE=-0.171E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116533527821E+03 0.82817E-03 -0.49598E-01 224 0.281E+00 0.182E-01
DAV: 2 -0.116534120964E+03 -0.59314E-03 -0.92156E-03 208 0.344E-01 0.110E-01
DAV: 3 -0.116534098052E+03 0.22912E-04 -0.30710E-04 240 0.725E-02 0.597E-02
DAV: 4 -0.116534124198E+03 -0.26146E-04 -0.17469E-04 228 0.573E-02 0.115E-02
DAV: 5 -0.116534124337E+03 -0.13902E-06 -0.36179E-05 288 0.242E-02
192 F= -.11653412E+03 E0= -.11653805E+03 d E =-.172942E-03 mag= -0.0000
curvature: 31.33 expect dE= 0.115E+00 dE for cont linesearch 0.148E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6184 next Energy= -116.534389 (dE=-0.438E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534058947E+03 0.65252E-04 -0.25781E-01 208 0.202E+00 0.128E-01
DAV: 2 -0.116534382862E+03 -0.32392E-03 -0.47813E-03 232 0.249E-01 0.794E-02
DAV: 3 -0.116534373422E+03 0.94403E-05 -0.16234E-04 272 0.520E-02 0.429E-02
DAV: 4 -0.116534395835E+03 -0.22413E-04 -0.93978E-05 240 0.409E-02 0.799E-03
DAV: 5 -0.116534397254E+03 -0.14195E-05 -0.17187E-05 256 0.169E-02
193 F= -.11653440E+03 E0= -.11653832E+03 d E =-.445859E-03 mag= -0.0000
curvature: -0.84 expect dE=-0.755E-03 dE for cont linesearch -0.119E-06
trial: gam= 0.62660 g(F)= 0.899E-03 g(S)= 0.000E+00 ort = 0.600E-04 (trialstep = 0.211E+00)
search vector abs. value= 0.110E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534533330E+03 -0.13750E-03 -0.19859E-02 232 0.558E-01 0.369E-02
DAV: 2 -0.116534557698E+03 -0.24368E-04 -0.36340E-04 248 0.685E-02 0.235E-02
DAV: 3 -0.116534556628E+03 0.10705E-05 -0.16568E-05 256 0.170E-02
194 F= -.11653456E+03 E0= -.11653848E+03 d E =-.159373E-03 mag= -0.0000
trial-energy change: -0.000159 1 .order -0.000161 -0.000197 -0.000125
step: 0.5710(harm= 0.5710) dis= 0.00352 next Energy= -116.534665 (dE=-0.267E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534602097E+03 -0.44399E-04 -0.57806E-02 256 0.953E-01 0.645E-02
DAV: 2 -0.116534670447E+03 -0.68351E-04 -0.10483E-03 240 0.116E-01 0.400E-02
DAV: 3 -0.116534667457E+03 0.29906E-05 -0.44861E-05 272 0.280E-02
195 F= -.11653467E+03 E0= -.11653860E+03 d E =-.270203E-03 mag= 0.0000
curvature: -3.34 expect dE=-0.382E-02 dE for cont linesearch -0.548E-06
trial: gam= 1.20842 g(F)= 0.114E-02 g(S)= 0.000E+00 ort = 0.424E-04 (trialstep = 0.180E+00)
search vector abs. value= 0.173E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534837927E+03 -0.16748E-03 -0.19424E-02 256 0.551E-01 0.392E-02
DAV: 2 -0.116534856200E+03 -0.18273E-04 -0.32701E-04 272 0.650E-02 0.246E-02
DAV: 3 -0.116534856864E+03 -0.66370E-06 -0.14035E-05 192 0.155E-02
196 F= -.11653486E+03 E0= -.11653878E+03 d E =-.189407E-03 mag= 0.0000
trial-energy change: -0.000189 1 .order -0.000185 -0.000214 -0.000156
step: 0.6570(harm= 0.6570) dis= 0.00484 next Energy= -116.535060 (dE=-0.392E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116534881410E+03 -0.25210E-04 -0.13978E-01 240 0.147E+00 0.101E-01
DAV: 2 -0.116535036534E+03 -0.15512E-03 -0.24477E-03 256 0.178E-01 0.648E-02
DAV: 3 -0.116535032010E+03 0.45236E-05 -0.10861E-04 240 0.426E-02 0.293E-02
DAV: 4 -0.116535042985E+03 -0.10975E-04 -0.41285E-05 272 0.252E-02 0.797E-03
DAV: 5 -0.116535042481E+03 0.50444E-06 -0.59408E-06 192 0.125E-02
197 F= -.11653504E+03 E0= -.11653897E+03 d E =-.375024E-03 mag= 0.0000
curvature: -4.75 expect dE=-0.538E-02 dE for cont linesearch -0.250E-05
trial: gam= 1.20644 g(F)= 0.113E-02 g(S)= 0.000E+00 ort =-0.953E-04 (trialstep = 0.182E+00)
search vector abs. value= 0.260E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535167040E+03 -0.12406E-03 -0.33762E-02 208 0.730E-01 0.488E-02
DAV: 2 -0.116535209221E+03 -0.42180E-04 -0.58634E-04 248 0.867E-02 0.299E-02
DAV: 3 -0.116535208810E+03 0.41030E-06 -0.14390E-05 208 0.168E-02
198 F= -.11653521E+03 E0= -.11653914E+03 d E =-.166330E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000166 1 .order -0.000171 -0.000186 -0.000156
step: 0.7298(harm= 1.1530) dis= 0.00641 next Energy= -116.535629 (dE=-0.586E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535124356E+03 0.84865E-04 -0.30162E-01 208 0.218E+00 0.146E-01
DAV: 2 -0.116535484240E+03 -0.35988E-03 -0.51285E-03 256 0.256E-01 0.894E-02
DAV: 3 -0.116535476071E+03 0.81696E-05 -0.14316E-04 256 0.486E-02 0.440E-02
DAV: 4 -0.116535500945E+03 -0.24874E-04 -0.93732E-05 240 0.398E-02 0.873E-03
DAV: 5 -0.116535500908E+03 0.37011E-07 -0.14786E-05 224 0.159E-02
199 F= -.11653550E+03 E0= -.11653943E+03 d E =-.458428E-03 mag= 0.0000
curvature: -11.95 expect dE=-0.164E-01 dE for cont linesearch -0.109E-04
trial: gam= 0.72273 g(F)= 0.137E-02 g(S)= 0.000E+00 ort = 0.154E-03 (trialstep = 0.292E+00)
search vector abs. value= 0.152E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535775841E+03 -0.27490E-03 -0.59050E-02 224 0.971E-01 0.657E-02
DAV: 2 -0.116535851215E+03 -0.75374E-04 -0.11197E-03 240 0.122E-01 0.385E-02
DAV: 3 -0.116535848189E+03 0.30264E-05 -0.44829E-05 240 0.279E-02
200 F= -.11653585E+03 E0= -.11653978E+03 d E =-.347280E-03 mag= 0.0000
trial-energy change: -0.000347 1 .order -0.000343 -0.000433 -0.000253
step: 0.7025(harm= 0.7025) dis= 0.00492 next Energy= -116.536022 (dE=-0.521E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116535899139E+03 -0.47924E-04 -0.11523E-01 208 0.136E+00 0.940E-02
DAV: 2 -0.116536030988E+03 -0.13185E-03 -0.20882E-03 224 0.167E-01 0.550E-02
DAV: 3 -0.116536026245E+03 0.47432E-05 -0.86279E-05 256 0.381E-02
201 F= -.11653603E+03 E0= -.11653996E+03 d E =-.525337E-03 mag= 0.0000
curvature: -3.59 expect dE=-0.289E-02 dE for cont linesearch -0.212E-06
trial: gam= 0.79695 g(F)= 0.805E-03 g(S)= 0.000E+00 ort =-0.299E-04 (trialstep = 0.374E+00)
search vector abs. value= 0.104E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536194370E+03 -0.16338E-03 -0.60169E-02 224 0.972E-01 0.663E-02
DAV: 2 -0.116536257422E+03 -0.63052E-04 -0.10525E-03 224 0.116E-01 0.404E-02
DAV: 3 -0.116536258116E+03 -0.69379E-06 -0.52097E-05 240 0.273E-02
202 F= -.11653626E+03 E0= -.11654019E+03 d E =-.231871E-03 mag= 0.0000
trial-energy change: -0.000232 1 .order -0.000216 -0.000292 -0.000139
step: 0.7147(harm= 0.7147) dis= 0.00446 next Energy= -116.536305 (dE=-0.279E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536282885E+03 -0.25463E-04 -0.50155E-02 240 0.887E-01 0.596E-02
DAV: 2 -0.116536337423E+03 -0.54538E-04 -0.87544E-04 256 0.106E-01 0.365E-02
DAV: 3 -0.116536338229E+03 -0.80574E-06 -0.40238E-05 240 0.244E-02
203 F= -.11653634E+03 E0= -.11654027E+03 d E =-.311984E-03 mag= 0.0000
curvature: -4.76 expect dE=-0.517E-02 dE for cont linesearch -0.121E-06
trial: gam= 1.19465 g(F)= 0.109E-02 g(S)= 0.000E+00 ort = 0.162E-04 (trialstep = 0.288E+00)
search vector abs. value= 0.160E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536523468E+03 -0.18604E-03 -0.55058E-02 240 0.931E-01 0.616E-02
DAV: 2 -0.116536587080E+03 -0.63613E-04 -0.98054E-04 248 0.110E-01 0.379E-02
DAV: 3 -0.116536588243E+03 -0.11629E-05 -0.36779E-05 256 0.233E-02
204 F= -.11653659E+03 E0= -.11654052E+03 d E =-.250014E-03 mag= 0.0000
trial-energy change: -0.000250 1 .order -0.000236 -0.000318 -0.000154
step: 0.5569(harm= 0.5569) dis= 0.00417 next Energy= -116.536646 (dE=-0.308E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536617590E+03 -0.30510E-04 -0.47899E-02 208 0.869E-01 0.580E-02
DAV: 2 -0.116536670300E+03 -0.52710E-04 -0.83385E-04 240 0.102E-01 0.352E-02
DAV: 3 -0.116536672946E+03 -0.26468E-05 -0.33787E-05 256 0.227E-02
205 F= -.11653667E+03 E0= -.11654061E+03 d E =-.334717E-03 mag= -0.0000
curvature: -4.02 expect dE=-0.505E-02 dE for cont linesearch -0.310E-07
trial: gam= 1.22450 g(F)= 0.125E-02 g(S)= 0.000E+00 ort = 0.111E-04 (trialstep = 0.216E+00)
search vector abs. value= 0.252E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536852521E+03 -0.18222E-03 -0.49907E-02 224 0.887E-01 0.590E-02
DAV: 2 -0.116536910816E+03 -0.58295E-04 -0.87800E-04 256 0.105E-01 0.357E-02
DAV: 3 -0.116536911374E+03 -0.55827E-06 -0.27611E-05 240 0.217E-02
206 F= -.11653691E+03 E0= -.11654085E+03 d E =-.238428E-03 mag= -0.0000
trial-energy change: -0.000238 1 .order -0.000232 -0.000274 -0.000189
step: 0.6963(harm= 0.6963) dis= 0.00600 next Energy= -116.537114 (dE=-0.441E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116536805329E+03 0.10549E-03 -0.24651E-01 224 0.197E+00 0.129E-01
DAV: 2 -0.116537109039E+03 -0.30371E-03 -0.43797E-03 256 0.234E-01 0.786E-02
DAV: 3 -0.116537101877E+03 0.71619E-05 -0.13570E-04 240 0.474E-02 0.395E-02
DAV: 4 -0.116537120917E+03 -0.19041E-04 -0.61890E-05 240 0.321E-02 0.755E-03
DAV: 5 -0.116537121818E+03 -0.90094E-06 -0.10023E-05 240 0.133E-02
207 F= -.11653712E+03 E0= -.11654107E+03 d E =-.448872E-03 mag= -0.0000
curvature: -6.93 expect dE=-0.707E-02 dE for cont linesearch -0.730E-06
trial: gam= 0.83623 g(F)= 0.102E-02 g(S)= 0.000E+00 ort =-0.516E-04 (trialstep = 0.312E+00)
search vector abs. value= 0.186E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537274130E+03 -0.15321E-03 -0.79094E-02 224 0.111E+00 0.708E-02
DAV: 2 -0.116537377448E+03 -0.10332E-03 -0.14292E-03 208 0.136E-01 0.436E-02
DAV: 3 -0.116537374300E+03 0.31478E-05 -0.44590E-05 224 0.295E-02
208 F= -.11653737E+03 E0= -.11654133E+03 d E =-.252482E-03 mag= -0.0000
trial-energy change: -0.000252 1 .order -0.000250 -0.000305 -0.000195
step: 0.8637(harm= 0.8637) dis= 0.00695 next Energy= -116.537544 (dE=-0.422E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537246100E+03 0.13135E-03 -0.24362E-01 208 0.195E+00 0.125E-01
DAV: 2 -0.116537554243E+03 -0.30814E-03 -0.42681E-03 248 0.233E-01 0.775E-02
DAV: 3 -0.116537540437E+03 0.13806E-04 -0.12621E-04 256 0.473E-02 0.386E-02
DAV: 4 -0.116537561941E+03 -0.21505E-04 -0.81526E-05 240 0.377E-02 0.843E-03
DAV: 5 -0.116537561948E+03 -0.71050E-08 -0.14735E-05 240 0.162E-02
209 F= -.11653756E+03 E0= -.11654152E+03 d E =-.440130E-03 mag= -0.0000
curvature: -8.21 expect dE=-0.123E-01 dE for cont linesearch -0.883E-06
trial: gam= 1.39072 g(F)= 0.150E-02 g(S)= 0.000E+00 ort =-0.447E-04 (trialstep = 0.210E+00)
search vector abs. value= 0.373E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537761114E+03 -0.19917E-03 -0.63547E-02 224 0.991E-01 0.657E-02
DAV: 2 -0.116537839339E+03 -0.78225E-04 -0.11073E-03 256 0.118E-01 0.402E-02
DAV: 3 -0.116537839828E+03 -0.48909E-06 -0.29744E-05 240 0.241E-02
210 F= -.11653784E+03 E0= -.11654180E+03 d E =-.277880E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000278 1 .order -0.000272 -0.000303 -0.000241
step: 0.8417(harm= 1.0345) dis= 0.00900 next Energy= -116.538307 (dE=-0.745E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116537569814E+03 0.26953E-03 -0.56778E-01 208 0.296E+00 0.198E-01
DAV: 2 -0.116538248214E+03 -0.67840E-03 -0.96919E-03 232 0.350E-01 0.120E-01
DAV: 3 -0.116538241681E+03 0.65326E-05 -0.26901E-04 240 0.677E-02 0.586E-02
DAV: 4 -0.116538291163E+03 -0.49482E-04 -0.17742E-04 240 0.545E-02 0.132E-02
DAV: 5 -0.116538289889E+03 0.12739E-05 -0.22846E-05 208 0.220E-02
211 F= -.11653829E+03 E0= -.11654225E+03 d E =-.727941E-03 mag= -0.0000
curvature: -12.66 expect dE=-0.153E-01 dE for cont linesearch -0.447E-05
trial: gam= 0.70405 g(F)= 0.121E-02 g(S)= 0.000E+00 ort = 0.115E-03 (trialstep = 0.337E+00)
search vector abs. value= 0.199E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538519040E+03 -0.22788E-03 -0.90458E-02 224 0.119E+00 0.800E-02
DAV: 2 -0.116538638290E+03 -0.11925E-03 -0.16712E-03 240 0.147E-01 0.475E-02
DAV: 3 -0.116538635370E+03 0.29201E-05 -0.47152E-05 256 0.287E-02
212 F= -.11653864E+03 E0= -.11654260E+03 d E =-.345480E-03 mag= 0.0000
trial-energy change: -0.000345 1 .order -0.000337 -0.000433 -0.000240
step: 0.7536(harm= 0.7536) dis= 0.00658 next Energy= -116.538775 (dE=-0.485E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538633550E+03 0.47394E-05 -0.13679E-01 224 0.147E+00 0.100E-01
DAV: 2 -0.116538793877E+03 -0.16033E-03 -0.23876E-03 256 0.176E-01 0.594E-02
DAV: 3 -0.116538792165E+03 0.17126E-05 -0.81559E-05 256 0.358E-02
213 F= -.11653879E+03 E0= -.11654276E+03 d E =-.502275E-03 mag= 0.0000
curvature: -5.81 expect dE=-0.948E-02 dE for cont linesearch -0.400E-06
trial: gam= 1.51196 g(F)= 0.163E-02 g(S)= 0.000E+00 ort =-0.369E-04 (trialstep = 0.178E+00)
search vector abs. value= 0.469E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116538979510E+03 -0.18563E-03 -0.56651E-02 240 0.938E-01 0.654E-02
DAV: 2 -0.116539033417E+03 -0.53907E-04 -0.89913E-04 216 0.107E-01 0.392E-02
DAV: 3 -0.116539034321E+03 -0.90418E-06 -0.38140E-05 256 0.251E-02
214 F= -.11653903E+03 E0= -.11654301E+03 d E =-.242156E-03 mag= 0.0000
trial-energy change: -0.000242 1 .order -0.000224 -0.000280 -0.000168
step: 0.4457(harm= 0.4457) dis= 0.00613 next Energy= -116.539143 (dE=-0.351E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539037667E+03 -0.42505E-05 -0.12964E-01 208 0.142E+00 0.953E-02
DAV: 2 -0.116539172392E+03 -0.13472E-03 -0.21045E-03 256 0.165E-01 0.576E-02
DAV: 3 -0.116539169356E+03 0.30360E-05 -0.77972E-05 256 0.355E-02
215 F= -.11653917E+03 E0= -.11654315E+03 d E =-.377191E-03 mag= 0.0000
curvature: -6.64 expect dE=-0.722E-02 dE for cont linesearch -0.232E-06
trial: gam= 0.59582 g(F)= 0.109E-02 g(S)= 0.000E+00 ort =-0.405E-04 (trialstep = 0.231E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539334306E+03 -0.16191E-03 -0.35053E-02 240 0.730E-01 0.540E-02
DAV: 2 -0.116539370135E+03 -0.35828E-04 -0.56989E-04 256 0.873E-02 0.314E-02
DAV: 3 -0.116539369325E+03 0.80929E-06 -0.23742E-05 256 0.204E-02
216 F= -.11653937E+03 E0= -.11654335E+03 d E =-.199969E-03 mag= 0.0000
trial-energy change: -0.000200 1 .order -0.000190 -0.000246 -0.000134
step: 0.5061(harm= 0.5061) dis= 0.00377 next Energy= -116.539439 (dE=-0.269E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539397274E+03 -0.27139E-04 -0.49882E-02 240 0.870E-01 0.628E-02
DAV: 2 -0.116539450284E+03 -0.53010E-04 -0.81434E-04 256 0.104E-01 0.369E-02
DAV: 3 -0.116539447149E+03 0.31345E-05 -0.29014E-05 240 0.228E-02
217 F= -.11653945E+03 E0= -.11654343E+03 d E =-.277793E-03 mag= 0.0000
curvature: -4.21 expect dE=-0.335E-02 dE for cont linesearch -0.817E-07
trial: gam= 0.73280 g(F)= 0.796E-03 g(S)= 0.000E+00 ort =-0.185E-04 (trialstep = 0.286E+00)
search vector abs. value= 0.103E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539630969E+03 -0.18069E-03 -0.23026E-02 240 0.583E-01 0.435E-02
DAV: 2 -0.116539648793E+03 -0.17824E-04 -0.31041E-04 272 0.625E-02 0.281E-02
DAV: 3 -0.116539651691E+03 -0.28981E-05 -0.22706E-05 208 0.188E-02
218 F= -.11653965E+03 E0= -.11654363E+03 d E =-.204542E-03 mag= -0.0000
trial-energy change: -0.000205 1 .order -0.000194 -0.000224 -0.000164
step: 1.0621(harm= 1.0621) dis= 0.00654 next Energy= -116.539863 (dE=-0.416E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116539754379E+03 -0.10559E-03 -0.17198E-01 208 0.159E+00 0.117E-01
DAV: 2 -0.116539893829E+03 -0.13945E-03 -0.24327E-03 256 0.176E-01 0.762E-02
DAV: 3 -0.116539892783E+03 0.10466E-05 -0.16502E-04 256 0.494E-02 0.251E-02
DAV: 4 -0.116539902470E+03 -0.96872E-05 -0.29516E-05 224 0.203E-02
219 F= -.11653990E+03 E0= -.11654388E+03 d E =-.455321E-03 mag= -0.0000
curvature: -6.97 expect dE=-0.636E-02 dE for cont linesearch -0.206E-06
trial: gam= 1.06369 g(F)= 0.912E-03 g(S)= 0.000E+00 ort = 0.174E-04 (trialstep = 0.361E+00)
search vector abs. value= 0.126E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540020921E+03 -0.12814E-03 -0.54671E-02 240 0.912E-01 0.662E-02
DAV: 2 -0.116540084161E+03 -0.63241E-04 -0.98859E-04 256 0.113E-01 0.419E-02
DAV: 3 -0.116540078971E+03 0.51901E-05 -0.42909E-05 256 0.286E-02
220 F= -.11654008E+03 E0= -.11654407E+03 d E =-.176501E-03 mag= -0.0000
trial-energy change: -0.000177 1 .order -0.000175 -0.000336 -0.000013
step: 0.3758(harm= 0.3758) dis= 0.00248 next Energy= -116.540077 (dE=-0.175E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540083713E+03 0.44818E-06 -0.83903E-05 256 0.378E-02 0.646E-03
DAV: 2 -0.116540083570E+03 0.14344E-06 -0.21173E-06 240 0.782E-03
221 F= -.11654008E+03 E0= -.11654407E+03 d E =-.181100E-03 mag= -0.0000
curvature: -2.54 expect dE=-0.169E-02 dE for cont linesearch -0.262E-10
trial: gam= 0.79084 g(F)= 0.665E-03 g(S)= 0.000E+00 ort = 0.360E-06 (trialstep = 0.364E+00)
search vector abs. value= 0.853E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540219410E+03 -0.13570E-03 -0.38601E-02 240 0.765E-01 0.551E-02
DAV: 2 -0.116540256244E+03 -0.36834E-04 -0.62294E-04 240 0.920E-02 0.337E-02
DAV: 3 -0.116540254269E+03 0.19745E-05 -0.29050E-05 256 0.225E-02
222 F= -.11654025E+03 E0= -.11654425E+03 d E =-.170700E-03 mag= -0.0000
trial-energy change: -0.000171 1 .order -0.000170 -0.000242 -0.000099
step: 0.6136(harm= 0.6136) dis= 0.00352 next Energy= -116.540288 (dE=-0.204E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540279768E+03 -0.23524E-04 -0.17906E-02 240 0.522E-01 0.388E-02
DAV: 2 -0.116540294583E+03 -0.14815E-04 -0.27579E-04 256 0.611E-02 0.233E-02
DAV: 3 -0.116540294256E+03 0.32680E-06 -0.12116E-05 176 0.153E-02
223 F= -.11654029E+03 E0= -.11654429E+03 d E =-.210687E-03 mag= -0.0000
curvature: -3.93 expect dE=-0.281E-02 dE for cont linesearch -0.571E-06
trial: gam= 0.96744 g(F)= 0.714E-03 g(S)= 0.000E+00 ort = 0.352E-04 (trialstep = 0.403E+00)
search vector abs. value= 0.876E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540455422E+03 -0.16084E-03 -0.49936E-02 208 0.873E-01 0.627E-02
DAV: 2 -0.116540511367E+03 -0.55945E-04 -0.86290E-04 216 0.106E-01 0.379E-02
DAV: 3 -0.116540509556E+03 0.18105E-05 -0.35519E-05 256 0.250E-02
224 F= -.11654051E+03 E0= -.11654450E+03 d E =-.215300E-03 mag= 0.0000
trial-energy change: -0.000215 1 .order -0.000214 -0.000301 -0.000126
step: 0.6929(harm= 0.6929) dis= 0.00382 next Energy= -116.540553 (dE=-0.259E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540534719E+03 -0.23352E-04 -0.25597E-02 224 0.625E-01 0.460E-02
DAV: 2 -0.116540560916E+03 -0.26197E-04 -0.41753E-04 256 0.739E-02 0.275E-02
DAV: 3 -0.116540561217E+03 -0.30090E-06 -0.16440E-05 192 0.177E-02
225 F= -.11654056E+03 E0= -.11654455E+03 d E =-.266960E-03 mag= 0.0000
curvature: -4.06 expect dE=-0.220E-02 dE for cont linesearch -0.142E-06
trial: gam= 0.83713 g(F)= 0.541E-03 g(S)= 0.000E+00 ort = 0.175E-04 (trialstep = 0.461E+00)
search vector abs. value= 0.671E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540684142E+03 -0.12323E-03 -0.43743E-02 240 0.816E-01 0.577E-02
DAV: 2 -0.116540730991E+03 -0.46849E-04 -0.72464E-04 288 0.954E-02 0.369E-02
DAV: 3 -0.116540731405E+03 -0.41324E-06 -0.28262E-05 240 0.207E-02
226 F= -.11654073E+03 E0= -.11654472E+03 d E =-.170188E-03 mag= 0.0000
trial-energy change: -0.000170 1 .order -0.000165 -0.000256 -0.000075
step: 0.6524(harm= 0.6524) dis= 0.00296 next Energy= -116.540742 (dE=-0.181E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540744654E+03 -0.13663E-04 -0.74653E-03 240 0.338E-01 0.248E-02
DAV: 2 -0.116540752246E+03 -0.75922E-05 -0.11901E-04 240 0.388E-02 0.156E-02
DAV: 3 -0.116540753295E+03 -0.10483E-05 -0.46904E-06 192 0.889E-03
227 F= -.11654075E+03 E0= -.11654474E+03 d E =-.192078E-03 mag= -0.0000
curvature: -3.94 expect dE=-0.392E-02 dE for cont linesearch -0.320E-06
trial: gam= 1.79064 g(F)= 0.995E-03 g(S)= 0.000E+00 ort = 0.234E-04 (trialstep = 0.148E+00)
search vector abs. value= 0.226E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540871719E+03 -0.11947E-03 -0.15274E-02 232 0.481E-01 0.352E-02
DAV: 2 -0.116540886312E+03 -0.14593E-04 -0.23688E-04 256 0.551E-02 0.214E-02
DAV: 3 -0.116540886735E+03 -0.42315E-06 -0.98244E-06 208 0.125E-02
228 F= -.11654089E+03 E0= -.11654488E+03 d E =-.133440E-03 mag= -0.0000
trial-energy change: -0.000133 1 .order -0.000133 -0.000154 -0.000111
step: 0.5390(harm= 0.5390) dis= 0.00454 next Energy= -116.541033 (dE=-0.279E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116540932296E+03 -0.45985E-04 -0.10638E-01 240 0.127E+00 0.923E-02
DAV: 2 -0.116541033819E+03 -0.10152E-03 -0.16364E-03 248 0.145E-01 0.563E-02
DAV: 3 -0.116541032488E+03 0.13311E-05 -0.69777E-05 256 0.319E-02
229 F= -.11654103E+03 E0= -.11654502E+03 d E =-.279193E-03 mag= -0.0000
curvature: -5.87 expect dE=-0.452E-02 dE for cont linesearch -0.286E-06
trial: gam= 0.81704 g(F)= 0.770E-03 g(S)= 0.000E+00 ort =-0.332E-04 (trialstep = 0.226E+00)
search vector abs. value= 0.158E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541167155E+03 -0.13334E-03 -0.25502E-02 240 0.615E-01 0.455E-02
DAV: 2 -0.116541190105E+03 -0.22949E-04 -0.37689E-04 272 0.697E-02 0.284E-02
DAV: 3 -0.116541191175E+03 -0.10707E-05 -0.15900E-05 208 0.184E-02
230 F= -.11654119E+03 E0= -.11654518E+03 d E =-.158687E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000159 1 .order -0.000149 -0.000168 -0.000129
step: 0.9054(harm= 0.9757) dis= 0.00663 next Energy= -116.541395 (dE=-0.362E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541136767E+03 0.53337E-04 -0.23320E-01 224 0.186E+00 0.131E-01
DAV: 2 -0.116541370224E+03 -0.23346E-03 -0.36098E-03 272 0.217E-01 0.832E-02
DAV: 3 -0.116541363414E+03 0.68094E-05 -0.15374E-04 240 0.559E-02 0.350E-02
DAV: 4 -0.116541377262E+03 -0.13848E-04 -0.54062E-05 272 0.291E-02 0.942E-03
DAV: 5 -0.116541375999E+03 0.12634E-05 -0.15657E-05 224 0.195E-02
231 F= -.11654138E+03 E0= -.11654538E+03 d E =-.343511E-03 mag= -0.0000
curvature: -10.29 expect dE=-0.126E-01 dE for cont linesearch -0.646E-07
trial: gam= 1.59870 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.996E-05 (trialstep = 0.138E+00)
search vector abs. value= 0.416E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541507504E+03 -0.13024E-03 -0.22376E-02 224 0.570E-01 0.424E-02
DAV: 2 -0.116541525682E+03 -0.18178E-04 -0.30559E-04 272 0.616E-02 0.264E-02
DAV: 3 -0.116541527568E+03 -0.18861E-05 -0.14475E-05 208 0.156E-02
232 F= -.11654153E+03 E0= -.11654553E+03 d E =-.151569E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000152 1 .order -0.000150 -0.000166 -0.000134
step: 0.5506(harm= 0.7229) dis= 0.00665 next Energy= -116.541812 (dE=-0.436E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541635977E+03 -0.11029E-03 -0.20087E-01 208 0.171E+00 0.127E-01
DAV: 2 -0.116541791657E+03 -0.15568E-03 -0.27195E-03 240 0.184E-01 0.793E-02
DAV: 3 -0.116541793859E+03 -0.22020E-05 -0.13364E-04 240 0.460E-02 0.293E-02
DAV: 4 -0.116541806387E+03 -0.12527E-04 -0.39901E-05 256 0.224E-02 0.789E-03
DAV: 5 -0.116541806457E+03 -0.69971E-07 -0.51667E-06 224 0.108E-02
233 F= -.11654181E+03 E0= -.11654582E+03 d E =-.430458E-03 mag= -0.0000
curvature: -11.37 expect dE=-0.155E-01 dE for cont linesearch -0.277E-04
ZBRENT: extrapolating
opt : 0.7500 next Energy= -116.541838 (dE=-0.462E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116541804125E+03 0.22621E-05 -0.47100E-02 224 0.827E-01 0.612E-02
DAV: 2 -0.116541841755E+03 -0.37631E-04 -0.65023E-04 240 0.900E-02 0.384E-02
DAV: 3 -0.116541842732E+03 -0.97679E-06 -0.34252E-05 240 0.238E-02
234 F= -.11654184E+03 E0= -.11654586E+03 d E =-.466733E-03 mag= 0.0000
curvature: -13.03 expect dE=-0.289E-01 dE for cont linesearch -0.888E-07
trial: gam= 1.69482 g(F)= 0.222E-02 g(S)= 0.000E+00 ort =-0.168E-04 (trialstep = 0.889E-01)
search vector abs. value= 0.122E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542006018E+03 -0.16426E-03 -0.25822E-02 256 0.612E-01 0.469E-02
DAV: 2 -0.116542025222E+03 -0.19204E-04 -0.34652E-04 240 0.657E-02 0.294E-02
DAV: 3 -0.116542028078E+03 -0.28556E-05 -0.18866E-05 224 0.171E-02
235 F= -.11654203E+03 E0= -.11654604E+03 d E =-.185346E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000185 1 .order -0.000177 -0.000195 -0.000159
step: 0.3558(harm= 0.4789) dis= 0.00746 next Energy= -116.542367 (dE=-0.524E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542146847E+03 -0.12162E-03 -0.23442E-01 208 0.184E+00 0.138E-01
DAV: 2 -0.116542336247E+03 -0.18940E-03 -0.32009E-03 240 0.200E-01 0.876E-02
DAV: 3 -0.116542339441E+03 -0.31940E-05 -0.15134E-04 240 0.490E-02 0.293E-02
DAV: 4 -0.116542350984E+03 -0.11544E-04 -0.37681E-05 272 0.216E-02 0.751E-03
DAV: 5 -0.116542350846E+03 0.13789E-06 -0.73966E-06 192 0.124E-02
236 F= -.11654235E+03 E0= -.11654636E+03 d E =-.508115E-03 mag= 0.0000
curvature: -11.97 expect dE=-0.129E-01 dE for cont linesearch -0.307E-04
ZBRENT: extrapolating
opt : 0.4775 next Energy= -116.542385 (dE=-0.542E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542342293E+03 0.86916E-05 -0.48940E-02 232 0.841E-01 0.630E-02
DAV: 2 -0.116542381130E+03 -0.38837E-04 -0.67464E-04 240 0.920E-02 0.398E-02
DAV: 3 -0.116542383209E+03 -0.20791E-05 -0.32236E-05 208 0.226E-02
237 F= -.11654238E+03 E0= -.11654639E+03 d E =-.540477E-03 mag= -0.0000
curvature: -13.25 expect dE=-0.229E-01 dE for cont linesearch -0.366E-06
trial: gam= 0.80945 g(F)= 0.173E-02 g(S)= 0.000E+00 ort =-0.580E-04 (trialstep = 0.167E+00)
search vector abs. value= 0.813E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542593952E+03 -0.21282E-03 -0.59541E-02 224 0.917E-01 0.694E-02
DAV: 2 -0.116542637841E+03 -0.43889E-04 -0.77695E-04 272 0.993E-02 0.449E-02
DAV: 3 -0.116542642663E+03 -0.48218E-05 -0.40674E-05 240 0.274E-02
238 F= -.11654264E+03 E0= -.11654665E+03 d E =-.259454E-03 mag= -0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000259 1 .order -0.000248 -0.000281 -0.000215
step: 0.6667(harm= 0.7071) dis= 0.01161 next Energy= -116.542979 (dE=-0.595E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116542592254E+03 0.45587E-04 -0.53829E-01 208 0.275E+00 0.207E-01
DAV: 2 -0.116543009246E+03 -0.41699E-03 -0.70362E-03 256 0.299E-01 0.134E-01
DAV: 3 -0.116543011977E+03 -0.27306E-05 -0.37405E-04 240 0.821E-02 0.406E-02
DAV: 4 -0.116543033174E+03 -0.21197E-04 -0.79477E-05 288 0.327E-02 0.130E-02
DAV: 5 -0.116543031540E+03 0.16336E-05 -0.25665E-05 240 0.240E-02
239 F= -.11654303E+03 E0= -.11654704E+03 d E =-.648331E-03 mag= -0.0000
curvature: -16.97 expect dE=-0.222E-01 dE for cont linesearch -0.103E-04
trial: gam= 0.64781 g(F)= 0.131E-02 g(S)= 0.000E+00 ort = 0.222E-03 (trialstep = 0.267E+00)
search vector abs. value= 0.357E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543287722E+03 -0.25455E-03 -0.74603E-02 208 0.103E+00 0.761E-02
DAV: 2 -0.116543347587E+03 -0.59865E-04 -0.99855E-04 240 0.115E-01 0.473E-02
DAV: 3 -0.116543355238E+03 -0.76508E-05 -0.43288E-05 240 0.274E-02
240 F= -.11654336E+03 E0= -.11654737E+03 d E =-.323698E-03 mag= 0.0000
trial-energy change: -0.000324 1 .order -0.000321 -0.000387 -0.000256
step: 0.7856(harm= 0.7856) dis= 0.00888 next Energy= -116.543602 (dE=-0.570E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543416035E+03 -0.68448E-04 -0.28134E-01 208 0.201E+00 0.148E-01
DAV: 2 -0.116543631629E+03 -0.21559E-03 -0.36838E-03 256 0.220E-01 0.922E-02
DAV: 3 -0.116543643254E+03 -0.11625E-04 -0.17143E-04 256 0.536E-02 0.327E-02
DAV: 4 -0.116543656313E+03 -0.13059E-04 -0.38975E-05 256 0.252E-02 0.632E-03
DAV: 5 -0.116543656960E+03 -0.64736E-06 -0.67508E-06 208 0.108E-02
241 F= -.11654366E+03 E0= -.11654768E+03 d E =-.625420E-03 mag= 0.0000
curvature: -9.67 expect dE=-0.143E-01 dE for cont linesearch -0.403E-05
trial: gam= 1.17057 g(F)= 0.148E-02 g(S)= 0.000E+00 ort = 0.122E-03 (trialstep = 0.261E+00)
search vector abs. value= 0.507E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543883925E+03 -0.22761E-03 -0.96754E-02 216 0.118E+00 0.892E-02
DAV: 2 -0.116543956153E+03 -0.72228E-04 -0.13258E-03 232 0.129E-01 0.552E-02
DAV: 3 -0.116543959782E+03 -0.36294E-05 -0.67977E-05 256 0.323E-02
242 F= -.11654396E+03 E0= -.11654798E+03 d E =-.302822E-03 mag= 0.0000
trial-energy change: -0.000303 1 .order -0.000299 -0.000424 -0.000173
step: 0.4414(harm= 0.4414) dis= 0.00615 next Energy= -116.544016 (dE=-0.359E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116543995164E+03 -0.39011E-04 -0.45660E-02 256 0.814E-01 0.622E-02
DAV: 2 -0.116544027823E+03 -0.32659E-04 -0.60839E-04 240 0.876E-02 0.386E-02
DAV: 3 -0.116544032069E+03 -0.42459E-05 -0.30996E-05 256 0.221E-02
243 F= -.11654403E+03 E0= -.11654806E+03 d E =-.375108E-03 mag= -0.0000
curvature: -6.89 expect dE=-0.837E-02 dE for cont linesearch -0.148E-06
trial: gam= 0.90491 g(F)= 0.122E-02 g(S)= 0.000E+00 ort = 0.330E-04 (trialstep = 0.297E+00)
search vector abs. value= 0.428E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544255685E+03 -0.22786E-03 -0.95876E-02 224 0.116E+00 0.911E-02
DAV: 2 -0.116544314513E+03 -0.58828E-04 -0.11858E-03 240 0.123E-01 0.562E-02
DAV: 3 -0.116544323269E+03 -0.87563E-05 -0.59926E-05 240 0.311E-02
244 F= -.11654432E+03 E0= -.11654835E+03 d E =-.291201E-03 mag= -0.0000
trial-energy change: -0.000291 1 .order -0.000284 -0.000370 -0.000198
step: 0.6384(harm= 0.6384) dis= 0.00875 next Energy= -116.544429 (dE=-0.397E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544359118E+03 -0.44605E-04 -0.12653E-01 224 0.134E+00 0.104E-01
DAV: 2 -0.116544438761E+03 -0.79643E-04 -0.15702E-03 256 0.141E-01 0.645E-02
DAV: 3 -0.116544448829E+03 -0.10068E-04 -0.71417E-05 240 0.345E-02 0.199E-02
DAV: 4 -0.116544453623E+03 -0.47934E-05 -0.15789E-05 224 0.151E-02
245 F= -.11654445E+03 E0= -.11654849E+03 d E =-.421554E-03 mag= -0.0000
curvature: -10.97 expect dE=-0.160E-01 dE for cont linesearch -0.506E-07
trial: gam= 1.11595 g(F)= 0.146E-02 g(S)= 0.000E+00 ort = 0.141E-04 (trialstep = 0.285E+00)
search vector abs. value= 0.548E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544720120E+03 -0.27129E-03 -0.12245E-01 208 0.130E+00 0.989E-02
DAV: 2 -0.116544805246E+03 -0.85125E-04 -0.15210E-03 232 0.141E-01 0.632E-02
DAV: 3 -0.116544813344E+03 -0.80987E-05 -0.90188E-05 256 0.392E-02
246 F= -.11654481E+03 E0= -.11654885E+03 d E =-.359722E-03 mag= 0.0000
trial-energy change: -0.000360 1 .order -0.000345 -0.000421 -0.000268
step: 0.7866(harm= 0.7866) dis= 0.01284 next Energy= -116.545034 (dE=-0.580E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116544831090E+03 -0.25844E-04 -0.37547E-01 208 0.228E+00 0.174E-01
DAV: 2 -0.116545090493E+03 -0.25940E-03 -0.46092E-03 256 0.246E-01 0.111E-01
DAV: 3 -0.116545101522E+03 -0.11029E-04 -0.25924E-04 240 0.659E-02 0.348E-02
DAV: 4 -0.116545121306E+03 -0.19784E-04 -0.59924E-05 272 0.277E-02 0.105E-02
DAV: 5 -0.116545120219E+03 0.10878E-05 -0.11741E-05 208 0.163E-02
247 F= -.11654512E+03 E0= -.11654916E+03 d E =-.666596E-03 mag= 0.0000
curvature: -14.60 expect dE=-0.228E-01 dE for cont linesearch -0.565E-05
trial: gam= 1.07021 g(F)= 0.156E-02 g(S)= 0.000E+00 ort = 0.146E-03 (trialstep = 0.327E+00)
search vector abs. value= 0.646E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545352376E+03 -0.23107E-03 -0.19319E-01 208 0.165E+00 0.122E-01
DAV: 2 -0.116545482486E+03 -0.13011E-03 -0.24443E-03 272 0.177E-01 0.782E-02
DAV: 3 -0.116545492837E+03 -0.10350E-04 -0.13246E-04 240 0.440E-02 0.235E-02
DAV: 4 -0.116545502847E+03 -0.10010E-04 -0.24919E-05 256 0.171E-02 0.605E-03
DAV: 5 -0.116545503998E+03 -0.11506E-05 -0.34996E-06 208 0.795E-03
248 F= -.11654550E+03 E0= -.11654954E+03 d E =-.383779E-03 mag= -0.0000
trial-energy change: -0.000384 1 .order -0.000377 -0.000562 -0.000192
step: 0.4966(harm= 0.4966) dis= 0.00871 next Energy= -116.545547 (dE=-0.427E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545517707E+03 -0.14859E-04 -0.52120E-02 216 0.857E-01 0.634E-02
DAV: 2 -0.116545551476E+03 -0.33769E-04 -0.66076E-04 256 0.920E-02 0.406E-02
DAV: 3 -0.116545555712E+03 -0.42360E-05 -0.37261E-05 224 0.235E-02
249 F= -.11654556E+03 E0= -.11654958E+03 d E =-.435493E-03 mag= 0.0000
curvature: -9.34 expect dE=-0.195E-01 dE for cont linesearch -0.214E-06
trial: gam= 1.47474 g(F)= 0.209E-02 g(S)= 0.000E+00 ort =-0.385E-04 (trialstep = 0.164E+00)
search vector abs. value= 0.143E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545773208E+03 -0.22173E-03 -0.10248E-01 224 0.121E+00 0.917E-02
DAV: 2 -0.116545840312E+03 -0.67103E-04 -0.12717E-03 240 0.128E-01 0.569E-02
DAV: 3 -0.116545851391E+03 -0.11080E-04 -0.63995E-05 240 0.330E-02 0.191E-02
DAV: 4 -0.116545857285E+03 -0.58934E-05 -0.13308E-05 240 0.143E-02
250 F= -.11654586E+03 E0= -.11654988E+03 d E =-.301573E-03 mag= -0.0000
trial-energy change: -0.000302 1 .order -0.000286 -0.000333 -0.000239
step: 0.5835(harm= 0.5835) dis= 0.01491 next Energy= -116.546149 (dE=-0.593E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116545642770E+03 0.20862E-03 -0.67822E-01 208 0.310E+00 0.234E-01
DAV: 2 -0.116546122900E+03 -0.48013E-03 -0.85210E-03 224 0.331E-01 0.146E-01
DAV: 3 -0.116546144702E+03 -0.21802E-04 -0.44376E-04 232 0.865E-02 0.496E-02
DAV: 4 -0.116546176735E+03 -0.32033E-04 -0.96314E-05 256 0.369E-02 0.119E-02
DAV: 5 -0.116546176514E+03 0.22066E-06 -0.22360E-05 272 0.197E-02
251 F= -.11654618E+03 E0= -.11655021E+03 d E =-.620802E-03 mag= -0.0000
curvature: -20.45 expect dE=-0.423E-01 dE for cont linesearch -0.243E-07
trial: gam= 0.72984 g(F)= 0.207E-02 g(S)= 0.000E+00 ort =-0.130E-04 (trialstep = 0.248E+00)
search vector abs. value= 0.780E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546450468E+03 -0.27373E-03 -0.13324E-01 208 0.138E+00 0.103E-01
DAV: 2 -0.116546556648E+03 -0.10618E-03 -0.18284E-03 240 0.154E-01 0.641E-02
DAV: 3 -0.116546566320E+03 -0.96721E-05 -0.70332E-05 256 0.367E-02
252 F= -.11654657E+03 E0= -.11655061E+03 d E =-.389806E-03 mag= -0.0000
trial-energy change: -0.000390 1 .order -0.000392 -0.000509 -0.000275
step: 0.5387(harm= 0.5387) dis= 0.00960 next Energy= -116.546731 (dE=-0.554E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116546592135E+03 -0.35488E-04 -0.18253E-01 240 0.162E+00 0.121E-01
DAV: 2 -0.116546731389E+03 -0.13925E-03 -0.24391E-03 240 0.177E-01 0.748E-02
DAV: 3 -0.116546745853E+03 -0.14465E-04 -0.92534E-05 240 0.410E-02 0.275E-02
DAV: 4 -0.116546757259E+03 -0.11406E-04 -0.32819E-05 272 0.225E-02 0.593E-03
DAV: 5 -0.116546757150E+03 0.10848E-06 -0.44960E-06 224 0.115E-02
253 F= -.11654676E+03 E0= -.11655081E+03 d E =-.580636E-03 mag= -0.0000
curvature: -10.21 expect dE=-0.249E-01 dE for cont linesearch -0.254E-06
trial: gam= 1.08897 g(F)= 0.244E-02 g(S)= 0.000E+00 ort = 0.440E-04 (trialstep = 0.251E+00)
search vector abs. value= 0.950E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547032173E+03 -0.27491E-03 -0.17476E-01 224 0.159E+00 0.116E-01
DAV: 2 -0.116547170838E+03 -0.13866E-03 -0.24862E-03 240 0.180E-01 0.741E-02
DAV: 3 -0.116547171301E+03 -0.46323E-06 -0.13562E-04 240 0.510E-02 0.301E-02
DAV: 4 -0.116547185848E+03 -0.14547E-04 -0.45794E-05 240 0.261E-02 0.965E-03
DAV: 5 -0.116547186299E+03 -0.45174E-06 -0.15542E-05 240 0.207E-02
254 F= -.11654719E+03 E0= -.11655125E+03 d E =-.429149E-03 mag= -0.0000
trial-energy change: -0.000429 1 .order -0.000423 -0.000624 -0.000223
step: 0.3903(harm= 0.3903) dis= 0.00710 next Energy= -116.547242 (dE=-0.485E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547200040E+03 -0.14193E-04 -0.53671E-02 224 0.879E-01 0.646E-02
DAV: 2 -0.116547242004E+03 -0.41964E-04 -0.75698E-04 224 0.994E-02 0.410E-02
DAV: 3 -0.116547243501E+03 -0.14973E-05 -0.42957E-05 224 0.284E-02
255 F= -.11654724E+03 E0= -.11655131E+03 d E =-.486351E-03 mag= -0.0000
curvature: -7.46 expect dE=-0.911E-02 dE for cont linesearch -0.427E-06
trial: gam= 0.62389 g(F)= 0.122E-02 g(S)= 0.000E+00 ort =-0.737E-04 (trialstep = 0.279E+00)
search vector abs. value= 0.381E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547442879E+03 -0.20088E-03 -0.86321E-02 208 0.111E+00 0.834E-02
DAV: 2 -0.116547501649E+03 -0.58770E-04 -0.11370E-03 232 0.123E-01 0.516E-02
DAV: 3 -0.116547506651E+03 -0.50015E-05 -0.58085E-05 256 0.339E-02
256 F= -.11654751E+03 E0= -.11655157E+03 d E =-.263149E-03 mag= -0.0000
trial-energy change: -0.000263 1 .order -0.000253 -0.000328 -0.000179
step: 0.6149(harm= 0.6149) dis= 0.00738 next Energy= -116.547605 (dE=-0.361E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547528264E+03 -0.26615E-04 -0.12514E-01 240 0.134E+00 0.997E-02
DAV: 2 -0.116547616857E+03 -0.88593E-04 -0.16556E-03 256 0.147E-01 0.623E-02
DAV: 3 -0.116547621322E+03 -0.44654E-05 -0.80487E-05 256 0.381E-02
257 F= -.11654762E+03 E0= -.11655168E+03 d E =-.377821E-03 mag= -0.0000
curvature: -9.97 expect dE=-0.944E-02 dE for cont linesearch -0.137E-06
trial: gam= 0.69274 g(F)= 0.947E-03 g(S)= 0.000E+00 ort =-0.229E-04 (trialstep = 0.346E+00)
search vector abs. value= 0.192E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547813327E+03 -0.19647E-03 -0.60486E-02 240 0.933E-01 0.731E-02
DAV: 2 -0.116547855263E+03 -0.41936E-04 -0.82564E-04 232 0.103E-01 0.463E-02
DAV: 3 -0.116547860048E+03 -0.47848E-05 -0.54564E-05 256 0.314E-02
258 F= -.11654786E+03 E0= -.11655193E+03 d E =-.238726E-03 mag= 0.0000
trial-energy change: -0.000239 1 .order -0.000222 -0.000322 -0.000123
step: 0.5584(harm= 0.5584) dis= 0.00501 next Energy= -116.547881 (dE=-0.260E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116547889106E+03 -0.33843E-04 -0.22749E-02 240 0.572E-01 0.459E-02
DAV: 2 -0.116547904506E+03 -0.15400E-04 -0.32115E-04 288 0.649E-02 0.290E-02
DAV: 3 -0.116547907272E+03 -0.27660E-05 -0.16941E-05 208 0.185E-02
259 F= -.11654791E+03 E0= -.11655198E+03 d E =-.285950E-03 mag= -0.0000
curvature: -5.76 expect dE=-0.603E-02 dE for cont linesearch -0.177E-06
trial: gam= 1.12777 g(F)= 0.105E-02 g(S)= 0.000E+00 ort = 0.243E-04 (trialstep = 0.292E+00)
search vector abs. value= 0.255E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548059994E+03 -0.15549E-03 -0.57233E-02 248 0.902E-01 0.714E-02
DAV: 2 -0.116548091449E+03 -0.31455E-04 -0.75776E-04 264 0.988E-02 0.445E-02
DAV: 3 -0.116548093934E+03 -0.24853E-05 -0.44410E-05 264 0.280E-02
260 F= -.11654809E+03 E0= -.11655216E+03 d E =-.186662E-03 mag= -0.0000
trial-energy change: -0.000187 1 .order -0.000187 -0.000314 -0.000060
step: 0.3608(harm= 0.3608) dis= 0.00363 next Energy= -116.548101 (dE=-0.194E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548103525E+03 -0.12076E-04 -0.30595E-03 248 0.210E-01 0.178E-02
DAV: 2 -0.116548104118E+03 -0.59299E-06 -0.39142E-05 280 0.242E-02
261 F= -.11654810E+03 E0= -.11655217E+03 d E =-.196846E-03 mag= -0.0000
curvature: -4.28 expect dE=-0.221E-02 dE for cont linesearch -0.940E-07
trial: gam= 0.48989 g(F)= 0.516E-03 g(S)= 0.000E+00 ort =-0.237E-04 (trialstep = 0.306E+00)
search vector abs. value= 0.662E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548212794E+03 -0.10927E-03 -0.18220E-02 224 0.512E-01 0.428E-02
DAV: 2 -0.116548227004E+03 -0.14210E-04 -0.28210E-04 248 0.621E-02 0.266E-02
DAV: 3 -0.116548228266E+03 -0.12623E-05 -0.16210E-05 216 0.212E-02
262 F= -.11654823E+03 E0= -.11655229E+03 d E =-.124148E-03 mag= -0.0000
trial-energy change: -0.000124 1 .order -0.000121 -0.000154 -0.000087
step: 0.7027(harm= 0.7027) dis= 0.00365 next Energy= -116.548281 (dE=-0.177E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548247215E+03 -0.20211E-04 -0.30326E-02 232 0.661E-01 0.522E-02
DAV: 2 -0.116548272435E+03 -0.25220E-04 -0.46803E-04 248 0.801E-02 0.319E-02
DAV: 3 -0.116548272170E+03 0.26472E-06 -0.22413E-05 248 0.238E-02
263 F= -.11654827E+03 E0= -.11655234E+03 d E =-.168052E-03 mag= -0.0000
curvature: -4.61 expect dE=-0.242E-02 dE for cont linesearch -0.150E-05
trial: gam= 1.08938 g(F)= 0.525E-03 g(S)= 0.000E+00 ort =-0.464E-04 (trialstep = 0.308E+00)
search vector abs. value= 0.828E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548363577E+03 -0.91142E-04 -0.20645E-02 224 0.544E-01 0.420E-02
DAV: 2 -0.116548375681E+03 -0.12104E-04 -0.28123E-04 256 0.610E-02 0.264E-02
DAV: 3 -0.116548379614E+03 -0.39327E-05 -0.20149E-05 224 0.220E-02
264 F= -.11654838E+03 E0= -.11655245E+03 d E =-.107444E-03 mag= -0.0000
trial-energy change: -0.000107 1 .order -0.000104 -0.000146 -0.000062
step: 0.5370(harm= 0.5370) dis= 0.00309 next Energy= -116.548400 (dE=-0.128E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548394629E+03 -0.18948E-04 -0.11399E-02 256 0.404E-01 0.311E-02
DAV: 2 -0.116548400712E+03 -0.60829E-05 -0.15496E-04 256 0.460E-02 0.197E-02
DAV: 3 -0.116548404531E+03 -0.38190E-05 -0.12588E-05 208 0.194E-02
265 F= -.11654840E+03 E0= -.11655247E+03 d E =-.132360E-03 mag= 0.0000
curvature: -4.68 expect dE=-0.406E-02 dE for cont linesearch -0.109E-07
trial: gam= 1.44339 g(F)= 0.867E-03 g(S)= 0.000E+00 ort =-0.438E-05 (trialstep = 0.162E+00)
search vector abs. value= 0.181E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548517863E+03 -0.11715E-03 -0.12096E-02 240 0.419E-01 0.330E-02
DAV: 2 -0.116548523807E+03 -0.59445E-05 -0.16289E-04 240 0.478E-02 0.202E-02
DAV: 3 -0.116548527955E+03 -0.41481E-05 -0.16241E-05 208 0.218E-02
266 F= -.11654853E+03 E0= -.11655260E+03 d E =-.123425E-03 mag= 0.0000
trial-energy change: -0.000123 1 .order -0.000122 -0.000139 -0.000104
step: 0.6428(harm= 0.6428) dis= 0.00550 next Energy= -116.548681 (dE=-0.276E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548596189E+03 -0.72382E-04 -0.10730E-01 256 0.125E+00 0.978E-02
DAV: 2 -0.116548666813E+03 -0.70624E-04 -0.14005E-03 232 0.135E-01 0.599E-02
DAV: 3 -0.116548674195E+03 -0.73818E-05 -0.79196E-05 240 0.413E-02
267 F= -.11654867E+03 E0= -.11655274E+03 d E =-.269664E-03 mag= 0.0000
curvature: -6.76 expect dE=-0.528E-02 dE for cont linesearch -0.918E-07
trial: gam= 1.01552 g(F)= 0.781E-03 g(S)= 0.000E+00 ort =-0.157E-04 (trialstep = 0.241E+00)
search vector abs. value= 0.194E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548805609E+03 -0.13880E-03 -0.30818E-02 272 0.669E-01 0.531E-02
DAV: 2 -0.116548826264E+03 -0.20655E-04 -0.44646E-04 256 0.781E-02 0.317E-02
DAV: 3 -0.116548829786E+03 -0.35218E-05 -0.26344E-05 224 0.271E-02
268 F= -.11654883E+03 E0= -.11655290E+03 d E =-.155591E-03 mag= 0.0000
trial-energy change: -0.000156 1 .order -0.000153 -0.000184 -0.000122
step: 0.7092(harm= 0.7092) dis= 0.00656 next Energy= -116.548945 (dE=-0.271E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116548833626E+03 -0.73617E-05 -0.11814E-01 256 0.131E+00 0.102E-01
DAV: 2 -0.116548919539E+03 -0.85913E-04 -0.16455E-03 240 0.148E-01 0.614E-02
DAV: 3 -0.116548924867E+03 -0.53273E-05 -0.80849E-05 256 0.445E-02
269 F= -.11654892E+03 E0= -.11655300E+03 d E =-.250671E-03 mag= 0.0000
curvature: -9.00 expect dE=-0.624E-02 dE for cont linesearch -0.129E-05
trial: gam= 0.98191 g(F)= 0.693E-03 g(S)= 0.000E+00 ort =-0.527E-04 (trialstep = 0.334E+00)
search vector abs. value= 0.193E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549064482E+03 -0.14494E-03 -0.57308E-02 240 0.904E-01 0.697E-02
DAV: 2 -0.116549094697E+03 -0.30215E-04 -0.73050E-04 232 0.991E-02 0.427E-02
DAV: 3 -0.116549109843E+03 -0.15146E-04 -0.67370E-05 240 0.382E-02 0.152E-02
DAV: 4 -0.116549111824E+03 -0.19819E-05 -0.32108E-05 240 0.333E-02
270 F= -.11654911E+03 E0= -.11655319E+03 d E =-.186958E-03 mag= 0.0000
trial-energy change: -0.000187 1 .order -0.000164 -0.000214 -0.000113
step: 0.7041(harm= 0.7041) dis= 0.00656 next Energy= -116.549151 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549125233E+03 -0.15391E-04 -0.71353E-02 224 0.100E+00 0.768E-02
DAV: 2 -0.116549170568E+03 -0.45334E-04 -0.91316E-04 232 0.109E-01 0.473E-02
DAV: 3 -0.116549182309E+03 -0.11741E-04 -0.59924E-05 256 0.347E-02 0.162E-02
DAV: 4 -0.116549186071E+03 -0.37618E-05 -0.24139E-05 256 0.272E-02
271 F= -.11654919E+03 E0= -.11655327E+03 d E =-.261204E-03 mag= 0.0000
curvature: -10.60 expect dE=-0.146E-01 dE for cont linesearch -0.262E-07
trial: gam= 1.78359 g(F)= 0.138E-02 g(S)= 0.000E+00 ort = 0.691E-05 (trialstep = 0.125E+00)
search vector abs. value= 0.628E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549320680E+03 -0.13837E-03 -0.26366E-02 240 0.615E-01 0.480E-02
DAV: 2 -0.116549339209E+03 -0.18529E-04 -0.36953E-04 240 0.701E-02 0.290E-02
DAV: 3 -0.116549343987E+03 -0.47784E-05 -0.25440E-05 240 0.233E-02
272 F= -.11654934E+03 E0= -.11655342E+03 d E =-.157916E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000158 1 .order -0.000155 -0.000174 -0.000135
step: 0.5019(harm= 0.5623) dis= 0.00834 next Energy= -116.549577 (dE=-0.391E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549365669E+03 -0.26461E-04 -0.23553E-01 208 0.184E+00 0.143E-01
DAV: 2 -0.116549536791E+03 -0.17112E-03 -0.32075E-03 240 0.203E-01 0.865E-02
DAV: 3 -0.116549556286E+03 -0.19495E-04 -0.18567E-04 248 0.557E-02 0.336E-02
DAV: 4 -0.116549569824E+03 -0.13539E-04 -0.45127E-05 264 0.331E-02 0.747E-03
DAV: 5 -0.116549571403E+03 -0.15783E-05 -0.19513E-05 232 0.247E-02
273 F= -.11654957E+03 E0= -.11655364E+03 d E =-.385332E-03 mag= 0.0000
curvature: -12.47 expect dE=-0.877E-02 dE for cont linesearch -0.978E-06
trial: gam= 0.62884 g(F)= 0.703E-03 g(S)= 0.000E+00 ort = 0.702E-04 (trialstep = 0.201E+00)
search vector abs. value= 0.256E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549666351E+03 -0.96527E-04 -0.27685E-02 240 0.637E-01 0.491E-02
DAV: 2 -0.116549690064E+03 -0.23713E-04 -0.41708E-04 224 0.733E-02 0.297E-02
DAV: 3 -0.116549692433E+03 -0.23688E-05 -0.15813E-05 208 0.197E-02
274 F= -.11654969E+03 E0= -.11655376E+03 d E =-.121030E-03 mag= 0.0000
trial-energy change: -0.000121 1 .order -0.000129 -0.000150 -0.000108
step: 0.7090(harm= 0.7090) dis= 0.00712 next Energy= -116.549836 (dE=-0.265E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549647436E+03 0.42628E-04 -0.17631E-01 224 0.161E+00 0.123E-01
DAV: 2 -0.116549792122E+03 -0.14469E-03 -0.25866E-03 224 0.181E-01 0.747E-02
DAV: 3 -0.116549802389E+03 -0.10268E-04 -0.10140E-04 256 0.448E-02 0.312E-02
DAV: 4 -0.116549815071E+03 -0.12681E-04 -0.50418E-05 256 0.302E-02 0.753E-03
DAV: 5 -0.116549812466E+03 0.26042E-05 -0.93379E-06 240 0.171E-02
275 F= -.11654981E+03 E0= -.11655388E+03 d E =-.241064E-03 mag= 0.0000
curvature: -12.16 expect dE=-0.112E-01 dE for cont linesearch -0.240E-05
trial: gam= 1.44592 g(F)= 0.921E-03 g(S)= 0.000E+00 ort =-0.712E-04 (trialstep = 0.143E+00)
search vector abs. value= 0.543E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549896455E+03 -0.81384E-04 -0.30004E-02 224 0.651E-01 0.495E-02
DAV: 2 -0.116549918368E+03 -0.21914E-04 -0.39720E-04 272 0.713E-02 0.308E-02
DAV: 3 -0.116549921485E+03 -0.31168E-05 -0.21703E-05 224 0.223E-02
276 F= -.11654992E+03 E0= -.11655399E+03 d E =-.109019E-03 mag= 0.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.000109 1 .order -0.000107 -0.000117 -0.000097
step: 0.5709(harm= 0.8558) dis= 0.00782 next Energy= -116.550163 (dE=-0.350E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549912882E+03 0.54861E-05 -0.26831E-01 208 0.195E+00 0.148E-01
DAV: 2 -0.116550097015E+03 -0.18413E-03 -0.34711E-03 232 0.210E-01 0.915E-02
DAV: 3 -0.116550118567E+03 -0.21553E-04 -0.15362E-04 224 0.565E-02 0.349E-02
DAV: 4 -0.116550136894E+03 -0.18327E-04 -0.57786E-05 264 0.298E-02 0.917E-03
DAV: 5 -0.116550135282E+03 0.16126E-05 -0.11461E-05 200 0.182E-02
277 F= -.11655014E+03 E0= -.11655422E+03 d E =-.322815E-03 mag= 0.0000
curvature: -23.87 expect dE=-0.202E-01 dE for cont linesearch -0.314E-04
ZBRENT: increasing intervall
opt : 1.4273 next Energy= -116.550009 (dE=-0.196E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549121519E+03 0.10154E-02 -0.10777E+00 208 0.390E+00 0.296E-01
DAV: 2 -0.116549926684E+03 -0.80516E-03 -0.13934E-02 256 0.421E-01 0.183E-01
DAV: 3 -0.116549956352E+03 -0.29668E-04 -0.62641E-04 232 0.114E-01 0.686E-02
DAV: 4 -0.116550022980E+03 -0.66628E-04 -0.21773E-04 256 0.549E-02 0.184E-02
DAV: 5 -0.116550017122E+03 0.58586E-05 -0.49529E-05 256 0.329E-02
278 F= -.11655002E+03 E0= -.11655411E+03 d E =-.204655E-03 mag= 0.0000
curvature: 96.22 expect dE= 0.320E+00 dE for cont linesearch 0.518E-03
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8541 next Energy= -116.550173 (dE=-0.361E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116549787617E+03 0.23536E-03 -0.48289E-01 208 0.261E+00 0.198E-01
DAV: 2 -0.116550124849E+03 -0.33723E-03 -0.62699E-03 216 0.283E-01 0.123E-01
DAV: 3 -0.116550150268E+03 -0.25419E-04 -0.29000E-04 272 0.771E-02 0.476E-02
DAV: 4 -0.116550186143E+03 -0.35875E-04 -0.10693E-04 240 0.380E-02 0.130E-02
DAV: 5 -0.116550183794E+03 0.23485E-05 -0.21867E-05 288 0.217E-02
279 F= -.11655018E+03 E0= -.11655427E+03 d E =-.371328E-03 mag= 0.0000
curvature: -7.03 expect dE=-0.947E-02 dE for cont linesearch -0.273E-07
trial: gam= 1.04478 g(F)= 0.135E-02 g(S)= 0.000E+00 ort = 0.145E-04 (trialstep = 0.255E+00)
search vector abs. value= 0.607E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550378542E+03 -0.19240E-03 -0.10484E-01 208 0.120E+00 0.923E-02
DAV: 2 -0.116550438426E+03 -0.59884E-04 -0.12291E-03 240 0.127E-01 0.576E-02
DAV: 3 -0.116550447064E+03 -0.86384E-05 -0.75378E-05 224 0.348E-02
280 F= -.11655045E+03 E0= -.11655453E+03 d E =-.263270E-03 mag= 0.0000
trial-energy change: -0.000263 1 .order -0.000256 -0.000348 -0.000164
step: 0.4819(harm= 0.4819) dis= 0.00678 next Energy= -116.550512 (dE=-0.328E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550484752E+03 -0.46326E-04 -0.82123E-02 256 0.107E+00 0.827E-02
DAV: 2 -0.116550534863E+03 -0.50111E-04 -0.97885E-04 256 0.112E-01 0.513E-02
DAV: 3 -0.116550542628E+03 -0.77650E-05 -0.48090E-05 224 0.278E-02
281 F= -.11655054E+03 E0= -.11655463E+03 d E =-.358834E-03 mag= 0.0000
curvature: -10.73 expect dE=-0.844E-02 dE for cont linesearch -0.129E-05
trial: gam= 0.52720 g(F)= 0.787E-03 g(S)= 0.000E+00 ort = 0.855E-04 (trialstep = 0.301E+00)
search vector abs. value= 0.177E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550699996E+03 -0.16513E-03 -0.38869E-02 256 0.742E-01 0.581E-02
DAV: 2 -0.116550726110E+03 -0.26115E-04 -0.50670E-04 240 0.812E-02 0.366E-02
DAV: 3 -0.116550730898E+03 -0.47880E-05 -0.30142E-05 224 0.230E-02
282 F= -.11655073E+03 E0= -.11655482E+03 d E =-.188270E-03 mag= 0.0000
trial-energy change: -0.000188 1 .order -0.000181 -0.000250 -0.000112
step: 0.5443(harm= 0.5443) dis= 0.00462 next Energy= -116.550769 (dE=-0.226E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550760763E+03 -0.34653E-04 -0.25601E-02 256 0.602E-01 0.472E-02
DAV: 2 -0.116550778141E+03 -0.17377E-04 -0.33241E-04 240 0.657E-02 0.297E-02
DAV: 3 -0.116550781376E+03 -0.32350E-05 -0.16263E-05 192 0.181E-02
283 F= -.11655078E+03 E0= -.11655487E+03 d E =-.238748E-03 mag= 0.0000
curvature: -5.81 expect dE=-0.382E-02 dE for cont linesearch -0.134E-06
trial: gam= 0.97740 g(F)= 0.658E-03 g(S)= 0.000E+00 ort = 0.202E-04 (trialstep = 0.349E+00)
search vector abs. value= 0.176E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550893000E+03 -0.11486E-03 -0.56511E-02 224 0.905E-01 0.695E-02
DAV: 2 -0.116550932548E+03 -0.39547E-04 -0.74990E-04 232 0.985E-02 0.424E-02
DAV: 3 -0.116550937036E+03 -0.44887E-05 -0.35344E-05 240 0.246E-02
284 F= -.11655094E+03 E0= -.11655503E+03 d E =-.155660E-03 mag= 0.0000
trial-energy change: -0.000156 1 .order -0.000155 -0.000237 -0.000073
step: 0.5050(harm= 0.5050) dis= 0.00472 next Energy= -116.550953 (dE=-0.171E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116550949412E+03 -0.16865E-04 -0.11026E-02 208 0.401E-01 0.314E-02
DAV: 2 -0.116550957356E+03 -0.79435E-05 -0.14580E-04 288 0.428E-02 0.193E-02
DAV: 3 -0.116550959231E+03 -0.18749E-05 -0.51305E-06 192 0.972E-03
285 F= -.11655096E+03 E0= -.11655505E+03 d E =-.177855E-03 mag= 0.0000
curvature: -6.57 expect dE=-0.409E-02 dE for cont linesearch -0.116E-06
trial: gam= 0.88433 g(F)= 0.622E-03 g(S)= 0.000E+00 ort = 0.176E-04 (trialstep = 0.380E+00)
search vector abs. value= 0.145E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551072662E+03 -0.11531E-03 -0.63449E-02 240 0.957E-01 0.719E-02
DAV: 2 -0.116551124001E+03 -0.51339E-04 -0.88772E-04 256 0.108E-01 0.442E-02
DAV: 3 -0.116551124410E+03 -0.40860E-06 -0.38741E-05 224 0.291E-02
286 F= -.11655112E+03 E0= -.11655522E+03 d E =-.165179E-03 mag= 0.0000
trial-energy change: -0.000165 1 .order -0.000170 -0.000242 -0.000097
step: 0.6359(harm= 0.6359) dis= 0.00538 next Energy= -116.551162 (dE=-0.203E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551142428E+03 -0.18427E-04 -0.28224E-02 240 0.640E-01 0.494E-02
DAV: 2 -0.116551162755E+03 -0.20327E-04 -0.39323E-04 272 0.724E-02 0.298E-02
DAV: 3 -0.116551164320E+03 -0.15650E-05 -0.13682E-05 192 0.185E-02
287 F= -.11655116E+03 E0= -.11655527E+03 d E =-.205089E-03 mag= 0.0000
curvature: -7.21 expect dE=-0.313E-02 dE for cont linesearch -0.160E-05
trial: gam= 0.59522 g(F)= 0.434E-03 g(S)= 0.000E+00 ort = 0.567E-04 (trialstep = 0.432E+00)
search vector abs. value= 0.562E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551262626E+03 -0.99872E-04 -0.34343E-02 240 0.715E-01 0.516E-02
DAV: 2 -0.116551293242E+03 -0.30616E-04 -0.55135E-04 224 0.859E-02 0.318E-02
DAV: 3 -0.116551294523E+03 -0.12809E-05 -0.25654E-05 240 0.212E-02
288 F= -.11655129E+03 E0= -.11655539E+03 d E =-.130204E-03 mag= 0.0000
trial-energy change: -0.000130 1 .order -0.000132 -0.000202 -0.000063
step: 0.6253(harm= 0.6253) dis= 0.00286 next Energy= -116.551311 (dE=-0.146E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551305678E+03 -0.12435E-04 -0.67755E-03 224 0.319E-01 0.242E-02
DAV: 2 -0.116551310221E+03 -0.45431E-05 -0.10390E-04 272 0.379E-02 0.148E-02
DAV: 3 -0.116551311063E+03 -0.84254E-06 -0.52849E-06 192 0.112E-02
289 F= -.11655131E+03 E0= -.11655541E+03 d E =-.146744E-03 mag= 0.0000
curvature: -3.76 expect dE=-0.170E-02 dE for cont linesearch -0.329E-11
trial: gam= 1.12430 g(F)= 0.451E-03 g(S)= 0.000E+00 ort =-0.701E-07 (trialstep = 0.350E+00)
search vector abs. value= 0.756E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551379902E+03 -0.69681E-04 -0.32668E-02 256 0.709E-01 0.497E-02
DAV: 2 -0.116551413662E+03 -0.33761E-04 -0.58715E-04 256 0.858E-02 0.306E-02
DAV: 3 -0.116551413105E+03 0.55785E-06 -0.21287E-05 208 0.210E-02
290 F= -.11655141E+03 E0= -.11655550E+03 d E =-.102041E-03 mag= 0.0000
trial-energy change: -0.000102 1 .order -0.000105 -0.000158 -0.000053
step: 0.5251(harm= 0.5251) dis= 0.00286 next Energy= -116.551430 (dE=-0.118E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551420897E+03 -0.72350E-05 -0.80030E-03 240 0.352E-01 0.257E-02
DAV: 2 -0.116551427149E+03 -0.62512E-05 -0.13479E-04 256 0.422E-02 0.156E-02
DAV: 3 -0.116551428104E+03 -0.95572E-06 -0.67032E-06 208 0.133E-02
291 F= -.11655143E+03 E0= -.11655551E+03 d E =-.117041E-03 mag= 0.0000
curvature: -4.40 expect dE=-0.244E-02 dE for cont linesearch -0.993E-08
trial: gam= 1.16709 g(F)= 0.554E-03 g(S)= 0.000E+00 ort =-0.413E-05 (trialstep = 0.268E+00)
search vector abs. value= 0.108E-01
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551503597E+03 -0.76448E-04 -0.31246E-02 256 0.698E-01 0.467E-02
DAV: 2 -0.116551539516E+03 -0.35919E-04 -0.58991E-04 240 0.870E-02 0.282E-02
DAV: 3 -0.116551540516E+03 -0.99995E-06 -0.20189E-05 208 0.208E-02
292 F= -.11655154E+03 E0= -.11655563E+03 d E =-.112411E-03 mag= 0.0000
trial-energy change: -0.000112 1 .order -0.000114 -0.000147 -0.000081
step: 0.6000(harm= 0.6000) dis= 0.00422 next Energy= -116.551593 (dE=-0.165E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551533711E+03 0.58048E-05 -0.47370E-02 256 0.860E-01 0.580E-02
DAV: 2 -0.116551585120E+03 -0.51409E-04 -0.87218E-04 224 0.106E-01 0.348E-02
DAV: 3 -0.116551587026E+03 -0.19058E-05 -0.34303E-05 256 0.264E-02
293 F= -.11655159E+03 E0= -.11655568E+03 d E =-.158921E-03 mag= -0.0000
curvature: -5.92 expect dE=-0.238E-02 dE for cont linesearch -0.338E-06
trial: gam= 0.69501 g(F)= 0.403E-03 g(S)= 0.000E+00 ort =-0.249E-04 (trialstep = 0.335E+00)
search vector abs. value= 0.560E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551672340E+03 -0.87220E-04 -0.22139E-02 240 0.578E-01 0.419E-02
DAV: 2 -0.116551687159E+03 -0.14819E-04 -0.34186E-04 240 0.689E-02 0.259E-02
DAV: 3 -0.116551689786E+03 -0.26278E-05 -0.20882E-05 240 0.235E-02
294 F= -.11655169E+03 E0= -.11655579E+03 d E =-.102761E-03 mag= 0.0000
trial-energy change: -0.000103 1 .order -0.000099 -0.000129 -0.000069
step: 0.7201(harm= 0.7201) dis= 0.00367 next Energy= -116.551726 (dE=-0.139E-03)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551701993E+03 -0.14834E-04 -0.29462E-02 224 0.667E-01 0.467E-02
DAV: 2 -0.116551725920E+03 -0.23927E-04 -0.47905E-04 256 0.810E-02 0.291E-02
DAV: 3 -0.116551726713E+03 -0.79334E-06 -0.22068E-05 240 0.241E-02
295 F= -.11655173E+03 E0= -.11655583E+03 d E =-.139687E-03 mag= 0.0000
curvature: -5.24 expect dE=-0.243E-02 dE for cont linesearch -0.191E-06
trial: gam= 1.12202 g(F)= 0.463E-03 g(S)= 0.000E+00 ort =-0.143E-04 (trialstep = 0.308E+00)
search vector abs. value= 0.749E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551793955E+03 -0.68035E-04 -0.22706E-02 240 0.584E-01 0.425E-02
DAV: 2 -0.116551807809E+03 -0.13854E-04 -0.36252E-04 224 0.704E-02 0.268E-02
DAV: 3 -0.116551809637E+03 -0.18280E-05 -0.27656E-05 256 0.254E-02
296 F= -.11655181E+03 E0= -.11655591E+03 d E =-.829237E-04 mag= 0.0000
trial-energy change: -0.000083 1 .order -0.000079 -0.000138 -0.000021
step: 0.3630(harm= 0.3630) dis= 0.00210 next Energy= -116.551808 (dE=-0.812E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551816240E+03 -0.84313E-05 -0.69203E-04 240 0.104E-01 0.910E-03
DAV: 2 -0.116551813034E+03 0.32056E-05 -0.17623E-05 256 0.222E-02
297 F= -.11655181E+03 E0= -.11655592E+03 d E =-.863214E-04 mag= 0.0000
curvature: -3.04 expect dE=-0.923E-03 dE for cont linesearch -0.176E-07
trial: gam= 0.60918 g(F)= 0.304E-03 g(S)= 0.000E+00 ort =-0.658E-05 (trialstep = 0.319E+00)
search vector abs. value= 0.307E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551876125E+03 -0.59885E-04 -0.96714E-03 224 0.386E-01 0.298E-02
DAV: 2 -0.116551883735E+03 -0.76106E-05 -0.17364E-04 240 0.499E-02 0.188E-02
DAV: 3 -0.116551885411E+03 -0.16761E-05 -0.14013E-05 240 0.201E-02
298 F= -.11655189E+03 E0= -.11655599E+03 d E =-.723771E-04 mag= -0.0000
trial-energy change: -0.000072 1 .order -0.000072 -0.000096 -0.000047
step: 0.6306(harm= 0.6306) dis= 0.00231 next Energy= -116.551908 (dE=-0.946E-04)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551897125E+03 -0.13390E-04 -0.90746E-03 240 0.374E-01 0.276E-02
DAV: 2 -0.116551904422E+03 -0.72967E-05 -0.16169E-04 256 0.477E-02 0.174E-02
DAV: 3 -0.116551905031E+03 -0.60924E-06 -0.10265E-05 224 0.175E-02
299 F= -.11655191E+03 E0= -.11655601E+03 d E =-.919966E-04 mag= 0.0000
curvature: -3.23 expect dE=-0.764E-03 dE for cont linesearch -0.980E-07
trial: gam= 0.85451 g(F)= 0.237E-03 g(S)= 0.000E+00 ort =-0.965E-05 (trialstep = 0.381E+00)
search vector abs. value= 0.246E-02
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.116551949481E+03 -0.45059E-04 -0.12603E-02 224 0.442E-01 0.367E-02
DAV: 2 -0.116551960438E+03 -0.10958E-04 -0.22183E-04 248 0.566E-02 0.190E-02
DAV: 3 -0.116551959197E+03 0.12410E-05 -0.95816E-06 200 0.171E-02
300 F= -.11655196E+03 E0= -.11655607E+03 d E =-.541664E-04 mag= 0.0000
trial-energy change: -0.000054 1 .order -0.000059 -0.000087 -0.000031
step: 0.5900(harm= 0.5900) dis= 0.00187 next Energy= -116.551972 (dE=-0.673E-04)
reached required accuracy - stopping structural energy minimisation